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

• ChemBase ID: 251827
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(=O)n(c2c(n1CCC)cccc2)CC(=O)O
• Canonical SMILES: CCCn1c(=O)n(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C12H14N2O3/c1-2-7-13-9-5-3-4-6-10(9)14(12(13)17)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
• InChIKey: VISFDJKXMSXFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07838447
• PubChem SID: 164307737
• PubChem CID: 7131917

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.018577
• LogD (pH = 7.4): -1.623863
• Log P: 1.5927218
• Molar Refractivity: 61.5838 cm^3
• Polarizability: 23.518492 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.894187
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.459

Product Information

• Purity: 95%