3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanoic acid

• ChemBase ID: 31747
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C12H14N2O3/c1-13-9-5-3-8(4-6-11(15)16)7-10(9)14(2)12(13)17/h3,5,7H,4,6H2,1-2H3,(H,15,16)
• InChIKey: BYFJSYXHEHVAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)propanoic acid
• Synonyms: 3-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-propionic acid; 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)propanoic acid

Database IDs

• MDL Number: MFCD09836304
• PubChem SID: 160995054
• PubChem CID: 25917105

CALCULATED PROPERTIES

• Acid pKa: 4.1035156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09266298
• LogD (pH = 7.4): -1.7790008
• Log P: 1.3177251
• Molar Refractivity: 62.1352 cm^3
• Polarizability: 23.516607 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false