4-(5-methoxy-1H-1,3-benzodiazol-2-yl)butanoic acid

• ChemBase ID: 25142
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCCC(=O)O
• InChI: InChI=1S/C12H14N2O3/c1-17-8-5-6-9-10(7-8)14-11(13-9)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AARADTVSJJIALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-1H-1,3-benzodiazol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-methoxy-1H-1,3-benzodiazol-2-yl)butanoic acid
• Synonyms: 4-(5-Methoxy-1H-benzimidazol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD09971874
• PubChem SID: 160988449
• PubChem CID: 28307406

CALCULATED PROPERTIES

• Acid pKa: 4.0414524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.088398546
• LogD (pH = 7.4): -1.3861408
• Log P: 0.013517275
• Molar Refractivity: 61.3667 cm^3
• Polarizability: 25.034723 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false