2-{2-[(methylcarbamoyl)methyl]-1H-1,3-benzodiazol-1-yl}acetic acid

• ChemBase ID: 13146
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c12c(cccc1)n(c(n2)CC(=O)NC)CC(=O)O
• Canonical SMILES: CNC(=O)Cc1nc2c(n1CC(=O)O)cccc2
• InChI: InChI=1S/C12H13N3O3/c1-13-11(16)6-10-14-8-4-2-3-5-9(8)15(10)7-12(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)
• InChIKey: FOCDZYNEICKHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(methylcarbamoyl)methyl]-1H-1,3-benzodiazol-1-yl}acetic acid
• IUPAC Traditional name: {2-[(methylcarbamoyl)methyl]-1,3-benzodiazol-1-yl}acetic acid
• Synonyms: (2-Methylcarbamoylmethyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD03113189
• PubChem SID: 160976453
• PubChem CID: 860184

CALCULATED PROPERTIES

• Acid pKa: 3.883638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1357788
• LogD (pH = 7.4): -2.7038546
• Log P: -0.74142385
• Molar Refractivity: 63.4535 cm^3
• Polarizability: 25.580275 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false