(4S,4aS,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide | 4497-08-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 四环素类
• 英文名称: (4S,4aS,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• 英文别名: (4S,4aS,12aS)-7-chloro-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide；anhydrochlorotetracycline；anhydrochlortetracycline；achlortetracycline；JLM-2-42；A-CTc；(4aS)-7-chloro-4c-dimethylamino-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo(4ar,12ac)-1,4,4a,5,12,12a-hexahydro-naphthacene-2-carboxylic acid amide
• CAS: 4497-08-9
• 化学式: C₂₂H₂₁ClN₂O₇
• 分子量: 460.871
• InChiKey: NICZYMKKWKYGHT-BAQLRCJTSA-N

物化性质

• 熔点：
  250 °C
• 沸点：
  709.3±60.0 °C(Predicted)
• 密度：
  1.67±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于DMSO（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  1.11
• 重原子数：
  32.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  161.39
• 氢给体数：
  5.0
• 氢受体数：
  8.0

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36,R63

SDS

Name:	4-Epianhydrochlortetracycline hydrochloride can be used as secondary Material Safety Data Sheet
Synonym:	None listed
CAS:	4497-08-9

Section 1 - Chemical Product MSDS Name:4-Epianhydrochlortetracycline hydrochloride can be used as secondary Material Safety Data Sheet
Synonym:None listed

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
4497-08-9	4-Epianhydrochlortetracycline hydrochl	>97	unlisted

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

---

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.

---

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 immediately.
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:

---

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.

---

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

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. 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.

---

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# 4497-08-9: 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: Crystalline powder
Color: brown
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 222 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: 1:700 m/v
Specific Gravity/Density: Not available.
Molecular Formula: C22H21ClN2O7.HCl
Molecular Weight: 497.33

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures. Moisture sensitive.
Light sensitive.
Conditions to Avoid:
Incompatible materials, light, dust generation, moisture, strong oxidants.
Incompatibilities with Other Materials:
Moisture, strong 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

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 4497-08-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Epianhydrochlortetracycline 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 4497-08-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4497-08-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4497-08-9 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：

  (4S,4aS,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide 在 bacterial flavin dependent monooxygenase CtcN 作用下， 生成 5a,11a-dehydro-7-chlorotetracycline
  参考文献：
  名称：

  [EN] METHODS FOR ENGINEERING THERAPEUTICS AND USES THEREOF
  [FR] PROCÉDÉS D'INGÉNIÉRIE D'AGENTS THÉRAPEUTIQUES ET UTILISATIONS ASSOCIÉES

  摘要：

  所披露的主题提供了基因修饰细胞，例如真菌细胞，这些细胞自主地产生和/或分泌一种或多种治疗分子，例如治疗肽、治疗蛋白质或小型治疗分子，在原位。在某些实施例中，本公开提供了生成和分泌四环素及其类似物的基因工程真菌细胞。

  公开号：

  WO2021092589A1
• 作为产物：
  描述：

  金霉素 在 盐酸 作用下， 生成 (4S,4aS,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
  参考文献：
  名称：

  DEGRADATION OF AUREOMYCIN. VI. ISOAUREOMYCIN AND AUREOMYCIN

  摘要：

  DOI：

  10.1021/ja01139a538

文献信息

• INHIBITION AND DIAGNOSTICS OF EMERGING TETRACYCLINE RESISTANCE ENZYMES
  申请人：Tolia Niraj

  公开号：US20170369864A1

  公开（公告）日：2017-12-28

  The present disclosure provides compositions and methods for treating bacterial infections in a subject. The methods comprise administering a compound that binds a FAD-dependent flavoenzyme and a tetracycline, analog, derivative, or pharmaceutically acceptable salt thereof.

  本公开提供了用于治疗受体内细菌感染的组合物和方法。该方法包括给予结合FAD依赖性黄素酶和四环素、类似物、衍生物或其药用可接受盐的化合物。
• Methods of regulating expression of genes or of gene products using substituted tetracycline compounds
  申请人：Paratek Pharmaceuticals, Inc.

  公开号：EP2218785A2

  公开（公告）日：2010-08-18

  The invention relates to methods of regulating expression of genes or of gene products using substituted tetracycline derivatives.

  本发明涉及使用取代的四环素衍生物调节基因或基因产物表达的方法。
• Inhibition and diagnostics of emerging tetracycline resistance enzymes
  申请人：Tolia Niraj

  公开号：US10273468B2

  公开（公告）日：2019-04-30

  The present disclosure provides compositions and methods for treating bacterial infections in a subject. The methods comprise administering a compound that binds a FAD-dependent flavoenzyme and a tetracycline, analog, derivative, or pharmaceutically acceptable salt thereof.

  本公开提供了治疗受试者细菌感染的组合物和方法。这些方法包括施用结合 FAD 依赖性黄酶的化合物和四环素、类似物、衍生物或其药学上可接受的盐。
• The Structure of Aureomycin¹
  作者：C. R. Stephens、L. H. Conover、R. Pasternack、F. A. Hochstein、W. T. Moreland、P. P. Regna、F. J. Pilgrim、K. J. Brunings、R. B. Woodward

  DOI：10.1021/ja01642a064

  日期：1954.7
• 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