1-环己基-4-氧代-1,4-二氢喹啉-3-羧酸 | 135906-00-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 中文名称: 1-环己基-4-氧代-1,4-二氢喹啉-3-羧酸
• 英文名称: 1-cyclohexyl-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
• 英文别名: 1-cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid；1-cyclohexyl-4-oxoquinoline-3-carboxylic acid
• CAS: 135906-00-2
• 化学式: C₁₆H₁₇NO₃
• mdl: MFCD00277770
• 分子量: 271.316
• InChiKey: DTLUKEHVTWNAGE-UHFFFAOYSA-N

物化性质

• 熔点：
  237-238
• 溶解度：
  >40.7 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2933499090

SDS

Name:	1-Cyclohexyl-4-oxo-1 4-dihydroquinoline-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	135906-00-2

Section 1 - Chemical Product MSDS Name:1-Cyclohexyl-4-oxo-1 4-dihydroquinoline-3-carboxylic acid 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
135906-00-2	1-Cyclohexyl-4-oxo-1,4-dihydroquinolin	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

---

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

---

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 135906-00-2: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 237 - 238 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C16H17NO3
Molecular Weight: 271

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 135906-00-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 135906-00-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 135906-00-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 135906-00-2 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  aminoferrocene 、 1-环己基-4-氧代-1,4-二氢喹啉-3-羧酸 在 1-羟基苯并三唑 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 氯仿 为溶剂， 反应 24.75h， 以75%的产率得到1-cyclohexyl-N-ferrocenyl-4-oxo-N-ferrocenyl-1,4-dihydroquinoline-3-carboxamide
  参考文献：
  名称：

  含二茂铁单元的生物有机金属纳米分子强效CB2激动剂的合成

  摘要：

  DOI：

  10.1021/acs.organomet.6b00575
• 作为产物：
  描述：

  ethyl 2-(2',2',2'-trichloro)ethylidene-3-oxo-3-(2''-chlorophenyl)propionate 在 氢氧化钾 、 sodium hydride 作用下， 以 1,4-二氧六环 、 甲醇 、 水 、 乙腈 为溶剂， 反应 9.5h， 生成 1-环己基-4-氧代-1,4-二氢喹啉-3-羧酸
  参考文献：
  名称：

  An Efficient Synthesis of N-Alkyl-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acidvia2-(2',2',2'-Tri-Chloro)Ethylidene-3-Oxo-3-(2''-Chlorophenyl)Propionate

  摘要：

  A clay catalyzed synthesis of 2-(2',2',2'-trichloro)ethylidene-3-oxo-3-(2"-chlorophenyllpropionate (2) and its application for the preparation of various N-alkyl-1,4-dihydro-4-oxo-3-quinolinecarboxylic acids (5a-e) has been described.

  DOI：

  10.1080/00397910008087417

文献信息

• Antimicrobial agents
  申请人：——

  公开号：US20040102491A1

  公开（公告）日：2004-05-27

  Compounds of formula (I) and (IA) have antibacterial or antiprotozoal activity: formula (1) formula (2) wherein: Z represents a radical of formula N(OH)CH(═O) or of formula C(═O)NH(OH); R 1 represents hydrogen, methyl or trifluoromethyl, or, except when Z is a radical of formula N(OH)CH(═O), a hydroxy or amino group; R 2 represents a radical of formula R 10 —(X) n -(ALK) m — wherein R 10 represents hydrogen, or an optionally substituted c 1 -C 6 alkyl, C 2 -C 6 alkenyl, C 2 -C 6 alkynyl, cycloalkyl, aryl, or heterocyclyl group, ALK represents a straight or branched divalent C 1 -C 6 alkylene, C 2 -C 6 ?alkenylene, or C 2 -C 6 alkynylene radical, and may be interrupted by one or more non-adjacent NH—, —O— or S— linkages, X represents NH—, —O— or S—, and m and n are independently 0 or 1; R 3 represents hydrogen, C 1 -C 6 alkyl, or benzyl; and R 4 is as defined in the specification.

  式(I)和(IA)的化合物具有抗菌或抗原虫活性：式(1)式(2)其中：Z代表式N(OH)CH(═O)或式C(═O)NH(OH)的基团；R1代表氢、甲基或三氟甲基，或者除非Z是式N(OH)CH(═O)的基团时，还可以是羟基或氨基；R2代表式R10—(X)n-(ALK)m—的基团，其中R10代表氢，或者是一个可选择地取代的C1-C6烷基、C2-C6烯基、C2-C6炔基、环烷基、芳基或杂环烷基，ALK代表直链或支链的二价C1-C6烷基、C2-C6烯基或C2-C6炔基基团，并且可能被一个或多个非相邻的NH—、—O—或S—连接所中断，X代表NH—、—O—或S—，m和n独立地为0或1；R3代表氢、C1-C6烷基或苄基；而R4如规范中所定义。
• Certain 1,8-ethano or propano-1,4-dihydro-4-oxo-quinoline-3-carboxamides
  申请人：John Wyeth & Brother, Limited

  公开号：US05225419A1

  公开（公告）日：1993-07-06

  Compounds of formula ##STR1## wherein R.sup.1 is hydrogen or one or more specified substituents, X is --O--or --NR.sup.2 -- where R.sup.2 is lower alkyl, lower alkenyl, lower alkynyl, aryl or specified substituted lower alkyl or R.sup.2 represents a group --Z-- which is connected to the 8-position of the aromatic ring so as to form a heterocyclic ring of 5 to 7 ring members, Y is O or NR.sup.3 where R.sup.3 is hydrogen or lower alkyl, and B is a saturated azabicyclic ring (eg tropanyl or quinuclidinyl) or a N-oxide thereof and their acid addition salts are 5-HT.sub.3 antagonists which may be used in, for example, the treatment of neuro-psychiatric disorders.

  分子式为##STR1##的化合物，其中R.sup.1是氢或一个或多个指定的取代基，X是--O--或--NR.sup.2--，其中R.sup.2是较低的烷基，较低的烯基，较低的炔基，芳基或指定的取代较低的烷基或R.sup.2代表一个--Z--基团，该基团连接到芳环的8位，以形成5到7个环成员的杂环环，Y是O或NR.sup.3，其中R.sup.3是氢或较低的烷基，B是饱和的氮杂双环环（例如曲朴烷或喹啉啉）或其N-氧化物，它们的酸加成盐是5-HT.sub.3拮抗剂，可以用于例如神经精神障碍的治疗。
• HETEROCYCLIC COMPOUNDS
  申请人：JOHN WYETH & BROTHER LIMITED

  公开号：EP0494978B1

  公开（公告）日：1996-02-28
• PROCESS FOR THE PURIFICATION OF HUMAN GROWTH HORMONE POLYPEPTIDES USING AFFINITY RESINS COMPRISING SPECIFIC LIGANDS
  申请人：Rasmussen Jakob Ewald

  公开号：US20120116027A1

  公开（公告）日：2012-05-10

  The present invention relates to a novel process for the purification of growth hormone polypeptides, e.g. recombinant human Growth Hormone. The process utilizes an affinity resin comprising a solid phase material having immobilized thereto one or more low-molecular weight synthetic ligands. The affinity resins enable the separation of Growth Hormone from closely related proteins.
• US5096901A
  申请人：——

  公开号：US5096901A

  公开（公告）日：1992-03-17