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

• ChemBase ID: 17743
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c12n(c(nc1cccc2)C)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C12H14N2O2/c1-9-13-10-5-2-3-6-11(10)14(9)8-4-7-12(15)16/h2-3,5-6H,4,7-8H2,1H3,(H,15,16)
• InChIKey: IRBRKNDBYUBKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-1,3-benzodiazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-methyl-1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 4-(2-Methyl-benzoimidazol-1-yl)-butyric acid; 4-(2-methyl-1H-benzimidazol-1-yl)butanoic acid; 4-(2-methyl-1H-benzo[d]imidazol-1-yl)butanoic acid

Database IDs

• CAS Number: 115444-73-0
• MDL Number: MFCD00879013
• PubChem SID: 160981050
• PubChem CID: 4379684

CALCULATED PROPERTIES

• Acid pKa: 4.5712347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19489418
• LogD (pH = 7.4): -0.92338145
• Log P: 0.23323934
• Molar Refractivity: 59.8449 cm^3
• Polarizability: 24.27879 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.045

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%