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4-epi-anhydrotetracycline hydrochloride | 4465-65-0

中文名称
——
中文别名
——
英文名称
4-epi-anhydrotetracycline hydrochloride
英文别名
(4R,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide;hydrochloride
4-epi-anhydrotetracycline hydrochloride化学式
CAS
4465-65-0
化学式
C22H22N2O7*ClH
mdl
——
分子量
462.887
InChiKey
XBSQEFHDCDFNJU-MOMXNFOMSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    220 °C
  • 溶解度:
    DMF:10mg/mL; DMSO:20mg/mL;乙醇:2mg/mL; PBS(pH 7.2):0.25 mg/mL
  • 稳定性/保质期:
    对空气和光照敏感,容易吸收湿空气和空气中的水分。

计算性质

  • 辛醇/水分配系数(LogP):
    0.88
  • 重原子数:
    32
  • 可旋转键数:
    2
  • 环数:
    4.0
  • sp3杂化的碳原子比例:
    0.32
  • 拓扑面积:
    161
  • 氢给体数:
    6
  • 氢受体数:
    8

安全信息

  • 危险品标志:
    Xn
  • 安全说明:
    S26,S36/37/39
  • 危险类别码:
    R22,R36,R63
  • WGK Germany:
    3
  • 海关编码:
    29413000

SDS

SDS:1da028d84267039355eedd4a0ac07e2b
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Name: 4-Epi-Anhydrotetracycline Hydrochloride "Can be used as Secondary Material Safety Data Sheet
Synonym: None known
CAS: 4465-65-0
Section 1 - Chemical Product MSDS Name:4-Epi-Anhydrotetracycline Hydrochloride "Can be used as Secondary Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4465-65-0 4-Epianhydrotetracycline Hydrochloride 97% unlisted
Hazard Symbols: XN
Risk Phrases: 63

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Possible risk of harm to the unborn child.The toxicological properties of this material have not been fully investigated.Light sensitive.Moisture sensitive.Air sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. May cause liver and kidney damage. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. May cause liver and kidney damage. The toxicological properties of this substance have not been fully investigated.
Chronic:
May cause liver and kidney damage. May cause reproductive and fetal effects.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation. Place under an inert atmosphere. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation. Store protected from light. Handle under an inert atmosphere. Store protected from air. Do not allow contact with water. Store and handle protected from air. Keep from contact with moist air and steam.
Storage:
Do not store in direct sunlight. Store in a tightly closed container. Keep under a nitrogen blanket. Store in a cool, dry, well-ventilated area away from incompatible substances. Do not expose to air. Store protected from moisture. Store protected from light.
Store under an inert atmosphere.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4465-65-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: orange
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 220 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: > 220 deg C
Solubility in water: in water: 1:1100 m/v
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 464.89

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, moisture, exposure to air, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, air.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4465-65-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Epianhydrotetracycline Hydrochloride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 63 Possible risk of harm to the unborn child.
Safety Phrases:
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37 Wear suitable protective clothing and
gloves.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 4465-65-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4465-65-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4465-65-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

生物活性方面,4-环氧四环素氢氯化物是抗生素四环素的降解产物。研究显示,它对假单胞菌、农杆菌、莫拉氏菌、芽孢杆菌和大肠杆菌具有抗菌活性(MIC50值范围为0.75-16 mg/L)。

反应信息

  • 作为反应物:
    描述:
    4-epi-anhydrotetracycline hydrochloride 、 alkaline earth salt of/the/ methylsulfuric acid 生成 anhydrotetracycline hydrochloride
    参考文献:
    名称:
    Studies of the Reversible Epimerization Occurring in the Tetracycline Family. The Preparation, Properties and Proof of Structure of Some 4-epi-Tetracyclines
    摘要:
    DOI:
    10.1021/ja01568a050
  • 作为产物:
    描述:
    alkaline earth salt of/the/ methylsulfuric acid 在 盐酸 作用下, 生成 4-epi-anhydrotetracycline hydrochloride
    参考文献:
    名称:
    Studies of the Reversible Epimerization Occurring in the Tetracycline Family. The Preparation, Properties and Proof of Structure of Some 4-epi-Tetracyclines
    摘要:
    DOI:
    10.1021/ja01568a050
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文献信息

  • Kaplan; Buckwalter, Antibiotics Annual, p. 507
    作者:Kaplan、Buckwalter
    DOI:——
    日期:——
  • Studies of the Reversible Epimerization Occurring in the Tetracycline Family. The Preparation, Properties and Proof of Structure of Some 4-epi-Tetracyclines
    作者:J. R. D. McCormick、Sidney M. Fox、Leland L. Smith、Barbara A. Bitler、Jules Reichenthal、Victor E. Origoni、Walter H. Muller、Robert Winterbottom、Albert P. Doerschuk
    DOI:10.1021/ja01568a050
    日期:1957.6
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