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

• ChemBase ID: 252178
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(=O)n(c2c(n1CC)cccc2)CCC(=O)O
• Canonical SMILES: CCn1c(=O)n(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C12H14N2O3/c1-2-13-9-5-3-4-6-10(9)14(12(13)17)8-7-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
• InChIKey: ZNRNMOMUNDLEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08246115
• PubChem SID: 164308088
• PubChem CID: 9207761

CALCULATED PROPERTIES

• Acid pKa: 4.1169844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09033148
• LogD (pH = 7.4): -1.7809733
• Log P: 1.3072121
• Molar Refractivity: 61.7592 cm^3
• Polarizability: 23.518967 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%