(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

• ChemBase ID: 156946
• Molecular Formular: C16H15FN2O4
• Molecular Mass: 318.2997032
• Monoisotopic Mass: 318.10158519
• SMILES: C[C@H]1COc2c(c(cc3c2n1cc(c3=O)C(=O)O)F)C1(CC1)N
• Canonical SMILES: OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3C1(N)CC1)F
• InChI: InChI=1S/C16H15FN2O4/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/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1
• InChIKey: XAGMUUZPGZWTRP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (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
• IUPAC Traditional name: pazufloxacin
• Synonyms: Pazufloxacin; 帕珠沙星

Database IDs

• CAS Number: 127045-41-4
• MDL Number: MFCD00865012
• PubChem SID: 162251083
• PubChem CID: 65957

CALCULATED PROPERTIES

• Acid pKa: 5.5860124
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3100411
• LogD (pH = 7.4): -1.0749522
• Log P: -1.0583982
• Molar Refractivity: 80.0314 cm^3
• Polarizability: 30.003393 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C16H15FN2O4

DETAILS

Sigma Aldrich - 34213

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC