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

• ChemBase ID: 16583
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c12n(c(=O)n(c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C10H10N2O3/c1-11-7-4-2-3-5-8(7)12(10(11)15)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: LAPYIDMXQINFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1848-90-4
• MDL Number: MFCD00850016
• PubChem SID: 160979890
• PubChem CID: 773560

CALCULATED PROPERTIES

• Acid pKa: 3.699666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.085738
• LogD (pH = 7.4): -2.5922165
• Log P: 0.7133915
• Molar Refractivity: 52.3112 cm^3
• Polarizability: 19.861746 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.401

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%