4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

• ChemBase编号: 105901
• 分子式: C22H25ClN2O8
• 平均质量: 480.8955
• 单一同位素质量: 480.12994345
• SMILES: Cl.CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2C(=O)c2c1cccc2O)O)O
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1C(O)C1C(C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.Cl
• InChI: InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H
• InChIKey: RUYHIJHUVHIMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: vibramycin hydrochloride
• 别名: Biocamycin; Doxigalumicina; Doxycycline hyclate; Doxy-II; Midoxin; Novadox; Retens; Tetradox; Vibradox; Hydramycin; DOXYCYCLINE HYDROCHLORIDE

登记号

• CAS号: 10592-13-9
• EC号: 234-198-7
• PubChem SID: 162088990
• PubChem CID: 54681535

理论计算性质

• Acid pKa: -2.235276
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.28254
• LogD (pH = 7.4): -6.187371
• Log P: -3.435637
• 摩尔折射率: 113.8919 cm^3
• 极化性: 43.13817 Å^3
• 极化表面积: 181.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C, Desiccate, Protect from light
• RTECS编号: QI8925000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

详细说明

MP Biomedicals - 02195044

Hydrochloride