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

• ChemBase编号: 102984
• 分子式: C22H25ClN2O9
• 平均质量: 496.8949
• 单一同位素质量: 496.12485807
• SMILES: Cl.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(=C1O)C(=O)N)C(=O)c1c(cccc1O)C3(C)O
• Canonical SMILES: CN(C1C(=C(C(=O)N)C(=O)C2(C1C(O)C1C(=C2O)C(=O)c2c(C1(C)O)cccc2O)O)O)C.Cl
• InChI: InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H
• InChIKey: UBDNTYUBJLXUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
• IUPAC传统名: 4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide hydrochloride
• 别名: Alamycin; 5-Hydroxytetracycline hydrochloride; Bisolvomycin; Hydrocyclin; NSC 9169; Teramycin hydrochloride; Tetramine; Tetran hydrochloride; OXYTETRACYCLINE HYDROCHLORIDE

登记号

• CAS号: 2058-46-0
• EC号: 218-161-2
• PubChem SID: 162090781
• PubChem CID: 54687415

理论计算性质

• Acid pKa: 0.24295226
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -5.5841894
• LogD (pH = 7.4): -7.485068
• Log P: -4.5983834
• 摩尔折射率: 115.3982 cm^3
• 极化性: 43.880726 Å^3
• 极化表面积: 201.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 165°C (dec.)

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: QI8225000

详细说明

MP Biomedicals - 02150145

Yellow crystals