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

• ChemBase ID: 250842
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1(=O)n(c2c(n1CCC)cccc2)CCC(=O)O
• Canonical SMILES: CCCn1c(=O)n(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C13H16N2O3/c1-2-8-14-10-5-3-4-6-11(10)15(13(14)18)9-7-12(16)17/h3-6H,2,7-9H2,1H3,(H,16,17)
• InChIKey: VYSGOOOFHJWDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-3-propyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-oxo-3-propyl-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(2-oxo-3-propyl-2,3-dihydro-1H-benzimidazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD07689458
• PubChem SID: 164306752
• PubChem CID: 7131560

CALCULATED PROPERTIES

• Acid pKa: 4.1981015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5092522
• LogD (pH = 7.4): -1.2050128
• Log P: 1.8297346
• Molar Refractivity: 66.2832 cm^3
• Polarizability: 25.350786 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%