二氢-4,4-二甲氧基-2H-吡喃-3(4H)-酮 - CAS号 693245-80-6

计算性质

辛醇/水分配系数(LogP)：

-0.3
重原子数：

11
可旋转键数：

2
环数：

1.0
sp3杂化的碳原子比例：

0.86
拓扑面积：

44.8
氢给体数：

0
氢受体数：

4

安全信息

WGK Germany：

3
海关编码：

2932999099

SDS

SDS：6b5d7f1d34b2e546c239414be270a7b6

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 4,4-Dimethoxytetrahydropyran-3-One
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn Harmful R22
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 160,17 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
4,4-Dimethoxytetrahydropyran-3-One
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
4,4-Dimethoxytetrahydropyran-3-One
Xn, R22 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

作为反应物：

描述：

二氢-4,4-二甲氧基-2H-吡喃-3(4H)-酮在 10 wt% Pd(OH)2 on carbon 盐酸、 D-葡萄糖、 L-丙氨酸、氢气、烟酰胺腺嘌呤双核苷酸磷酸盐、 sodium hydroxide 作用下，以四氢呋喃、甲醇、水、甲苯为溶剂， -5.0~45.0 ℃ 、275.8 kPa 条件下，反应 44.0h，生成 2-氨基-1,5-脱水-2,4-二脱氧-D-苏式-戊糖醇

参考文献：

名称：

[EN] N-LINKED LACTAM M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS
[FR] MODULATEURS ALLOSTÉRIQUES POSITIFS DU RÉCEPTEUR M1 CONTENANT DES LACTAMES LIÉS À N

摘要：

本发明涉及一般式（I）的N-连接内酰胺化合物，这些化合物是M1受体阳性变构调节剂，可用于治疗涉及M1受体的疾病，如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍。该发明还涉及包括这些化合物的药物组合物，以及在治疗由M1受体介导的疾病中使用这些化合物和组合物。

公开号：

WO2012158475A1
作为产物：

描述：

草酸氯化物在二甲基亚砜、三乙胺作用下，以二氯甲烷为溶剂，反应 0.5h，以66%的产率得到二氢-4,4-二甲氧基-2H-吡喃-3(4H)-酮

参考文献：

名称：

[EN] 3,3-DISUBSTITUTED TETRAHYDROPYRANYL CYCLOPENTYL AMIDE MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY
[FR] MODULATEURS DE L'ACTIVITÉ DE RÉCEPTEURS DE CHIMIOKINES EN TÉTRAHYDROPYRANYLCYCLOPENTYLAMIDE DISUBSTITUÉ EN POSITION 3,3

摘要：

公开号：

WO2005105092A3
作为试剂：

描述：

葡萄糖、 nicotinamide adenine dinucleotide phosphate 、氯化钾、乙腈在二氢-4,4-二甲氧基-2H-吡喃-3(4H)-酮、磷酸肌酸、乙腈、甲苯作用下，以甲苯为溶剂，反应 17.5h，以to provide (3S)-4,4-dimethoxytetrahydro-2H-pyran-3-ol的产率得到(3S)-4,4-dimethoxytetrahydro-2H-pyran-3-ol

参考文献：

名称：

Dihydrobenzoquinazolinone M1 receptor positive allosteric modulators

摘要：

本发明涉及式（I）的二氢苯并喹唑酮化合物，它们是M1受体正向变构调节剂，可用于治疗M1受体参与的疾病，如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍。本发明还涉及包含该化合物的制药组合物，以及使用该化合物和组合物治疗M1受体介导的疾病。

公开号：

US08664234B2

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文献信息

[EN] NAPHTHALENE CARBOXAMIDE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS [FR] COMPOSÉS DE NAPHTHALÈNE CARBOXAMIDE, MODULATEURS ALLOSTÉRIQUES POSITIFS DU RÉCEPTEUR M1

申请人：MERCK SHARP & DOHME

公开号：WO2011149801A1

公开（公告）日：2011-12-01

The present invention is directed to naphthalene carboxamide compounds of formula (I) which are M1 receptor positive allosteric modulators and that are useful in the treatment of diseases in which the M1 receptor is involved, such as Alzheimers disease, schizophrenia, pain or sleep disorders. The invention is also directed to pharmaceutical compositions comprising the compounds and to the use of the compounds and compositions in the treatment of diseases mediated by the M1 receptor.

本发明涉及式(I)的萘甲酰胺化合物，它们是M1受体阳性变构调节剂，可用于治疗M1受体参与的疾病，如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍。该发明还涉及包含这些化合物的药物组合物，以及在治疗由M1受体介导的疾病中使用这些化合物和组合物。
[EN] CHEMOKING RECEPTOR ANTAGONISTS [FR] ANTAGONISTES DES RÉCEPTEURS DE CHIMIOKINES

申请人：ABBOTT LAB

公开号：WO2013010453A1

公开（公告）日：2013-01-24

Disclosed herein are chemokine receptor antagonists of formula (I) wherein G1, X1, X2, and X3 are as defined in the specification. Compositions comprising such compounds; and methods for treating conditions and disorders using such compounds and compositions are also described.

本文揭示了化学受体拮抗剂的化学式(I)，其中G1、X1、X2和X3如规范中所定义。还描述了包含这种化合物的组合物；以及使用这种化合物和组合物治疗疾病和疾病的方法。
[EN] FUSED CYCLOPENTYL ANTAGONISTS OF CCR2 [FR] ANTAGONISTES CYCLOPENTYLIQUES FUSIONNÉS DE CCR2

申请人：JANSSEN PHARMACEUTICA NV

公开号：WO2013152269A1

公开（公告）日：2013-10-10

The present invention comprises compounds of Formula (I). Formula (I) wherein: R0, R1, R2, R3, R4, R5, and A are as defined in the specification. The invention also comprises a method of preventing, treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is type II diabetes, obesity and asthma. The invention also comprises a method of inhibiting CCR2 activity in a mammal by administration of a therapeutically effective amount of at least one compound of Formula (I).

本发明涵盖了式（I）的化合物。式（I）中：R0、R1、R2、R3、R4、R5和A的定义如规范中所述。该发明还涵盖了一种预防、治疗或改善综合症、疾病或疾病的方法，其中所述综合症、疾病或疾病是2型糖尿病、肥胖和哮喘。该发明还涵盖了通过给哺乳动物施用至少一种式（I）化合物的治疗有效量来抑制CCR2活性的方法。
[EN] AMINOBENZOQUINAZOLINONE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS [FR] MODULATEURS ALLOSTÉRIQUES POSITIFS DU RÉCEPTEUR M1 À BASE D'AMINOBENZOQUINAZOLINONE

申请人：MERCK SHARP & DOHME

公开号：WO2011084371A1

公开（公告）日：2011-07-14

The present invention is directed to aminobenzoquinazolinone compounds of formula (I) which are M1 receptor positive allosteric modulators and that are useful in the treatment of diseases in which the M1 receptor is involved, such as Alzheimer's disease, schizophrenia, pain or sleep disorders. The invention is also directed to pharmaceutical compositions comprising the compounds, and to the use of the compounds and compositions in the treatment of diseases mediated by the M1 receptor.

本发明涉及式(I)的氨基苯并喹唑醌酮化合物，其为M1受体阳性变构调节剂，并且在治疗M1受体参与的疾病，如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍等方面有用。该发明还涉及包含这些化合物的药物组合物，以及在治疗M1受体介导的疾病中使用这些化合物和组合物。
[EN] DIHYDROPYRIDO QUINAZOLINE M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS [FR] MODULATEURS ALLOSTÉRIQUES POSITIFS DU RÉCEPTEUR M1 DE DIHYDROPYRIDOQUINAZOLINE

申请人：MERCK SHARP & DOHME

公开号：WO2017123482A1

公开（公告）日：2017-07-20

Disclosed herein are compounds of formula (I), which are M1 receptor positive allosteric modulators and that are useful in the treatment of diseases, in which the M1 receptor is involved, such as Alzheimer's disease, schizophrenia, pain or sleep disorders. The invention is also directed to pharmaceutical compositions comprising the compounds, and to the use of the compounds and compositions in the treatment of diseases mediated by the M1 receptor.

本文披露了式（I）的化合物，这些化合物是M1受体阳性变构调节剂，可用于治疗涉及M1受体的疾病，如阿尔茨海默病、精神分裂症、疼痛或睡眠障碍。本发明还涉及包含这些化合物的药物组合物，以及在治疗由M1受体介导的疾病中使用这些化合物和组合物。

二氢-4,4-二甲氧基-2H-吡喃-3(4H)-酮 | 693245-80-6

分子结构分类

计算性质

安全信息

SDS

反应信息

文献信息

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