4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanoic acid

• ChemBase ID: 271246
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C11H12N2O3/c14-10(15)3-1-2-7-4-5-8-9(6-7)13-11(16)12-8/h4-6H,1-3H2,(H,14,15)(H2,12,13,16)
• InChIKey: XNEGUTSSQSNXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)butanoic acid
• Synonyms: 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanoic acid

Database IDs

• MDL Number: MFCD11168388
• PubChem SID: 164327156
• PubChem CID: 28744232

CALCULATED PROPERTIES

• Acid pKa: 4.0333495
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.19480431
• LogD (pH = 7.4): -1.4673369
• Log P: 1.672295
• Molar Refractivity: 60.5044 cm^3
• Polarizability: 21.688416 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%