7-fluoro-2-methyl-6-[4-(2H3)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride

• ChemBase编号: 156373
• 分子式: C18H21ClFN3O4
• 平均质量: 397.8284432
• 单一同位素质量: 397.12046207
• SMILES: CN1CCN(CC1)c1c(cc2c3c1OCC(n3cc(c2=O)C(=O)O)C)F.Cl
• Canonical SMILES: CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C.Cl
• InChI: InChI=1S/C18H20FN3O4.ClH/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21;/h7-8,10H,3-6,9H2,1-2H3,(H,24,25);1H
• InChIKey: CAOOISJXWZMLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-6-[4-(^2H₃)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
• IUPAC传统名: 7-fluoro-2-methyl-6-[4-(^2H₃)methylpiperazin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid hydrochloride
• 别名: 氧氟沙星-d3 盐酸盐; Ofloxacin-d3 hydrochloride

登记号

• CAS号: 1173021-78-7
• MDL号: MFCD11975226
• PubChem SID: 162250511
• PubChem CID: 71312302

理论计算性质

• Acid pKa: 5.4470572
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.616237
• LogD (pH = 7.4): -0.2825112
• Log P: 0.65427977
• 摩尔折射率: 94.9359 cm^3
• 极化性: 34.82272 Å^3
• 极化表面积: 73.32 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

• 质量偏移: M+3

安全信息

• 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: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C18D3H17FN3O4 · HCl

详细说明

Sigma Aldrich - 32998

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC