3-(5,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 18649
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: n1c2c([nH]c1CCC(=O)O)c(cc(c2)C)C
• Canonical SMILES: OC(=O)CCc1nc2c([nH]1)c(C)cc(c2)C
• InChI: InChI=1S/C12H14N2O2/c1-7-5-8(2)12-9(6-7)13-10(14-12)3-4-11(15)16/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: GWBPWCASJGEFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,7-dimethyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4,6-dimethyl-3H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5,7-Dimethyl-1H-benzoimidazol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD08144106
• PubChem SID: 160981956
• PubChem CID: 6484273

CALCULATED PROPERTIES

• Acid pKa: 4.574988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75734335
• LogD (pH = 7.4): -0.19515602
• Log P: 0.7903841
• Molar Refractivity: 60.3849 cm^3
• Polarizability: 24.200193 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false