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

• ChemBase ID: 259255
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C9H8N2O3/c12-8(13)5-11-7-4-2-1-3-6(7)10-9(11)14/h1-4H,5H2,(H,10,14)(H,12,13)
• InChIKey: XGCKXFIEBXHNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08752443
• PubChem SID: 164315165
• PubChem CID: 10845408

CALCULATED PROPERTIES

• Acid pKa: 3.5900984
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2365161
• LogD (pH = 7.4): -2.6780784
• Log P: 0.66839206
• Molar Refractivity: 49.1953 cm^3
• Polarizability: 18.038473 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.174

Product Information

• Purity: 95%