(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid; methanesulfonic acid

• ChemBase编号: 156948
• 分子式: C17H19FN2O7S
• 平均质量: 414.4053632
• 单一同位素质量: 414.08970018
• SMILES: C[C@H]1COc2c(c(cc3c2n1cc(c3=O)C(=O)O)F)C1(CC1)N.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F
• InChI: InChI=1S/C16H15FN2O4.CH4O3S/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22;1-5(2,3)4/h4-5,7H,2-3,6,18H2,1H3,(H,21,22);1H3,(H,2,3,4)/t7-;/m0./s1
• InChIKey: UDHGFPATQWQARM-FJXQXJEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^5,^1^3]trideca-5(13),6,8,11-tetraene-11-carboxylic acid; methanesulfonic acid
• IUPAC传统名: methanesulfonic acid; pazufloxacin
• 别名: 帕珠沙星甲磺酸酯; 甲磺酸帕苏沙星; 甲磺酸帕珠沙星; Pazufloxacin mesylate; Pazufloxacin methanesulfonate; Pazufloxacin mesilate; (3S)-10-(1-Aminocyclopropyl)-9-fluror-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid Methanesulfonate; Pasil; Pazucross; Pazufloxacin Mesilate; T 3762; Pazufloxacin Mesylate

登记号

• CAS号: 163680-77-1
• MDL号: MFCD00913262
• PubChem SID: 162251085
• PubChem CID: 6918232

理论计算性质

• Acid pKa: 5.5860124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3100411
• LogD (pH = 7.4): -1.0749522
• Log P: -1.0583982
• 摩尔折射率: 80.0314 cm^3
• 极化性: 30.003393 Å^3
• 极化表面积: 92.86 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: DMSO; Methanol; Water
• 外观: Off-White Solid
• 熔点: >255°C (dec.)

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: UU8815400
• 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
• 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

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16H15FN2O4 · CH4SO3

详细说明

Sigma Aldrich - 34212

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - P211000

A fluorinated quinolone antibiotic. Antibacterial.

参考文献

• Fukuoka,Y., et al.: Antimicrob. Ag. Chemother., 37, 384 (1993)
• Todo, Y., et al.: Chem. Pharm. Bull., 42, 2569 (1994)