(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide hydrochloride

• ChemBase编号: 156478
• 分子式: C22H23ClN2O7
• 平均质量: 462.88022
• 单一同位素质量: 462.11937877
• SMILES: Cc1c2cccc(c2c(c2c1C[C@H]1[C@@H](C(=C(C(=O)[C@]1(C2=O)O)C(=O)N)O)N(C)C)O)O.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1Cc1c(C2=O)c(O)c2c(c1C)cccc2O)O)O)C.Cl
• InChI: InChI=1S/C22H22N2O7.ClH/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28;/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30);1H/t11-,16-,22-;/m0./s1
• InChIKey: XBSQEFHDCDFNJU-WPJNXPDPSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: anhydrotetracycline hydrochloride
• 别名: (4S,4aS,12aS)-4-(Dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-2-naphthacenecarboxamide 单盐酸盐; 脱水四环素 盐酸盐; (4S,4aS,12aS)-4-(Dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-2-naphthacenecarboxamide monohydrochloride; Anhydrotetracycline hydrochloride; (4S,4aS,12aS)-4-(Dimethylamino)-1,4,4a,5,12,12a-hexahydro-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-2-naphthacenecarboxamide Hydrochloride; Anhydrotetracycline Hydrochloride

登记号

• CAS号: 13803-65-1
• MDL号: MFCD00151453
• Beilstein号: 4228856
• PubChem SID: 24863223; 162250616
• PubChem CID: 54710409

理论计算性质

• Acid pKa: -2.1894276
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.359568
• LogD (pH = 7.4): -1.4408685
• Log P: -1.3589157
• 摩尔折射率: 112.3446 cm^3
• 极化性: 43.505196 Å^3
• 极化表面积: 161.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Mehanol
• 外观: Yellow Solid
• 熔点: 239-243°C (dec.)

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: certified reference material; TraceCERT®; VETRANAL™, analytical standard
• 适用性: suitable for 1694 per US EPA
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C22H22N2O7 · HCl

详细说明

Sigma Aldrich - 37919

Frequently Asked Questions
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法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 94664

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - A656050

A Tetracycline derivative exhibiting no antibiotic activity, a useful effector of tetracycline-dependent gene expression in bacterial expression systems.

参考文献

• Sokoloski, T., et al.: J. Pharm. Sci., 66, 1159 (1977)
• Paemen, L., et al.: Biochem. Pharmacol., 5, 105 (1977)