(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase编号: 134220
• 分子式: C23H28ClN3O7
• 平均质量: 493.93732
• 单一同位素质量: 493.16157793
• SMILES: CN(C)c1ccc(c2c1C[C@H]1C[C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=O)N)O)N(C)C)O.Cl
• Canonical SMILES: CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C.Cl
• InChI: InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
• InChIKey: GLMUAFMGXXHGLU-VQAITOIOSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: minocycline hydrochloride
• 别名: 二甲胺四环素 盐酸盐; Minocycline hydrochloride; [4S-(4α,4aα,5aα,12aα)]-4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydro-1,11-dioxo-2-naphthacenecarboxamide Hydrochloride; Arestin; Dynacin; Klinomycin; Minocycline Hydrochloride

登记号

• CAS号: 13614-98-7
• EC号: 237-099-7
• MDL号: MFCD00083669
• PubChem SID: 24278175; 162228497
• PubChem CID: 54685925

理论计算性质

• Acid pKa: -2.2551746
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -3.4607291
• LogD (pH = 7.4): -5.0696445
• Log P: -3.3341916
• 摩尔折射率: 122.5402 cm^3
• 极化性: 45.459297 Å^3
• 极化表面积: 164.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: yellow crystalline; Yellow Solid
• 熔点: >213°C (dec)

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Light Sensitive
• RTECS编号: QI7630500
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• 适用性: suitable for 1694 per US EPA
• Empirical Formula (Hill Notation): C23H27N3O7 · HCl

详细说明

Sigma Aldrich - M9511

Biochem/physiol Actions
Inhibits endothelial cell proliferation and angiogenesis.

Toronto Research Chemicals - M344800

Second generation tetracycline antibiotic. Antibacterial.

参考文献

• Zbinovsky, V., et al.: Anal. Profiles Drug Subs., 6, 323 (1977)
• Oringer, R.J., et al.: J. Periodontol., 73, 835 (1977)