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

• ChemBase ID: 24796
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-8-12-9-4-2-3-5-10(9)13(8)7-6-11(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: ZBXHHZFMTRYXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-1,3-benzodiazol-1-yl)propanoic acid
• Synonyms: 3-(2-Methyl-1H-benzimidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 30163-82-7
• MDL Number: MFCD01017150
• PubChem SID: 160988103
• PubChem CID: 937052

CALCULATED PROPERTIES

• Acid pKa: 4.476903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13581176
• LogD (pH = 7.4): -1.2531292
• Log P: -0.08927616
• Molar Refractivity: 55.0899 cm^3
• Polarizability: 22.436277 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.603

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%