1-propyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 50911
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c2c(n(c1)CCC)ccc(C(=O)O)c2
• Canonical SMILES: CCCn1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C11H12N2O2/c1-2-5-13-7-12-9-6-8(11(14)15)3-4-10(9)13/h3-4,6-7H,2,5H2,1H3,(H,14,15)
• InChIKey: CXCPALYFUUONGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-propyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-Propyl-1H-benzoimidazole-5-carboxylic acid

Database IDs

• CAS Number: 369630-71-7
• MDL Number: MFCD11120293
• PubChem SID: 162055674
• PubChem CID: 20109871

CALCULATED PROPERTIES

• Acid pKa: 2.325359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74430346
• LogD (pH = 7.4): -0.5739612
• Log P: 0.8888096
• Molar Refractivity: 56.394 cm^3
• Polarizability: 22.412918 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false