金霉素 | 514-53-4

• 物质功能分类: 原料药 - 抗生素类药物 - 四环素类药
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 中文名称: 金霉素
• 中文别名: 异氯四环素
• 英文名称: (4S,4aS,6S,8aR)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-4-(dimethylamino)-1,8a-dihydroxy-3,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboxamide
• 英文别名: isochlortetracycline；7-chloro-isotetracycline；7-Chlor-isotetracyclin
• CAS: 514-53-4
• 化学式: C₂₂H₂₃ClN₂O₈
• 分子量: 478.886
• InChiKey: GFSLIMZISCAANG-AXVXPIMKSA-N

物化性质

• 熔点：
  231-236°C (dec.)
• 沸点：
  814.7±65.0 °C(Predicted)
• 密度：
  1.61±0.1 g/cm3(Predicted)
• 溶解度：
  DMF：可溶； DMSO：可溶；乙醇：可溶；甲醇：可溶

计算性质

• 辛醇/水分配系数(LogP)：
  0.57
• 重原子数：
  33.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  167.46
• 氢给体数：
  4.0
• 氢受体数：
  9.0

安全信息

• 储存条件：
  amber vial, stored at -20°C in a freezer under an inert atmosphere

SDS

Name:	Isochlortetracycline hydrochloride can be used as secondary Material Safety Data Sheet
Synonym:	ISOCTC; 2-Naphthalenecarboxamide, 6-(7-chloro-1,3-dihydro-4-hydroxy-1-methyl-3-oxo-1-benzofuranyl)-4
CAS:	514-53-4

Section 1 - Chemical Product MSDS Name:Isochlortetracycline hydrochloride can be used as secondary Material Safety Data Sheet
Synonym:ISOCTC; 2-Naphthalenecarboxamide, 6-(7-chloro-1,3-dihydro-4-hydroxy-1-methyl-3-oxo-1-benzofuranyl)-4

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
514-53-4	Isochlortetracycline hydrochloride	97	unlisted

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

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Moisture sensitive.Light sensitive.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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.
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:

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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:
Do NOT get water inside containers. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal. Provide ventilation. Do not get water inside containers.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Store protected from light. Do not allow contact with water. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture. Store protected from light.

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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# 514-53-4: Personal Protective Equipment Eyes: Wear safety glasses and chemical goggles if splashing is possible. 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: light beige
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 234 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: 1:2000 m/v
Specific Gravity/Density: Not available.
Molecular Formula: C22H23ClN2O8.HCl
Molecular Weight: 515.34

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 514-53-4: QJ1891700 LD50/LC50:
CAS# 514-53-4: Oral, mouse: LD50 = >10 gm/kg.
Carcinogenicity:
Isochlortetracycline hydrochloride - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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Section 12 - ECOLOGICAL INFORMATION

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

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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.

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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# 514-53-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 514-53-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 514-53-4 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

Isochlortetracycline 是金霉素（Chlortetracycline，HY-B1327A）的一种无活性碱性降解产物，属于广谱抗生素。

反应信息

• 作为反应物：
  描述：

  金霉素 在 sodium hydroxide 、 sodium dithionite 作用下， 生成 (S)-4-((1S)-4-carbamoyl-2t-dimethylamino-3,6ξ-dihydroxy-5-oxo-cyclohex3-en-r-yl)-3-((S)-7-chloro-4-hydroxy-1-methyl-3-oxo-phthalan-1-yl)-butyric acid
  参考文献：
  名称：

  DEGRADATION OF AUREOMYCIN. VI. ISOAUREOMYCIN AND AUREOMYCIN

  摘要：

  DOI：

  10.1021/ja01139a538
• 作为产物：
  描述：

  金霉素 在 氢氧化钾 作用下， 生成 金霉素
  参考文献：
  名称：

  Sakaguchi et al., Chemical and pharmaceutical bulletin, 1958, vol. 6, p. 1,8

  摘要：

  DOI：

文献信息

• The Stereochemical Course of the Addition of Halogens to Cholesterol
  作者：J. B. Ziegler、A. C. Shabica

  DOI：10.1021/ja01139a047

  日期：1952.10
• 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
• Chemistry of the Tetracycline Antibiotics.¹ I. Quaternary Derivatives
  作者：James H. Boothe、Guido E. Bonvicino、Coy W. Waller、Joseph P. Petisi、Raymond W. Wilkinson、Robert B. Broschard

  DOI：10.1021/ja01540a036

  日期：1958.4
• DEGRADATION OF AUREOMYCIN. VI. ISOAUREOMYCIN AND AUREOMYCIN
  作者：C. W. Waller、B. L. Hutchings、C. F. Wolf、A. A. Goldman、R. W. Broschard、J. H. Williams

  DOI：10.1021/ja01139a538

  日期：1952.10
• Sakaguchi et al., Chemical and pharmaceutical bulletin, 1958, vol. 6, p. 1,8
  作者：Sakaguchi et al.

  DOI：——

  日期：——