sodium (2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid

• ChemBase ID: 798542
• Molecular Formular: C13H12N2NaO2+
• Molecular Mass: 251.23635
• Monoisotopic Mass: 251.07964692
• SMILES: [Na+].C(=O)(/C=C/c1ccc(cc1)Cn1cncc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1.[Na+]
• InChI: InChI=1S/C13H12N2O2.Na/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);/q;+1/b6-5+
• InChIKey: NCNYJCOBUTXCBR-IPZCTEOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2E)-3-{4-[(1H-imidazol-1-yl)methyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: sodium ozagrel
• Synonyms: (2e)-3-(4-(1h-imidazol-1-ylmethyl)phenyl)-2-propenoic acid sodium salt

Database IDs

• CAS Number: 189224-26-8

CALCULATED PROPERTIES

• Acid pKa: 4.2126107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1445775
• LogD (pH = 7.4): 0.42113405
• Log P: 1.1854364
• Molar Refractivity: 65.524 cm^3
• Polarizability: 24.360437 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%