2-(2-propyl-1H-1,3-benzodiazol-1-yl)butanoic acid dihydrochloride

• ChemBase ID: 55879
• Molecular Formular: C14H20Cl2N2O2
• Molecular Mass: 319.2268
• Monoisotopic Mass: 318.09018325
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)O)CC.Cl.Cl
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)O)CC)cccc2.Cl.Cl
• InChI: InChI=1S/C14H18N2O2.2ClH/c1-3-7-13-15-10-8-5-6-9-12(10)16(13)11(4-2)14(17)18;;/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,17,18);2*1H
• InChIKey: GBODEDNZMHTRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-propyl-1H-1,3-benzodiazol-1-yl)butanoic acid dihydrochloride
• IUPAC Traditional name: 2-(2-propyl-1,3-benzodiazol-1-yl)butanoic acid dihydrochloride
• Synonyms: 2-(2-Propyl-1H-benzimidazol-1-yl)butanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD19103655
• PubChem SID: 162060642
• PubChem CID: 56773827

CALCULATED PROPERTIES

• Acid pKa: 4.261659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8454232
• LogD (pH = 7.4): 0.62403417
• Log P: 1.9141408
• Molar Refractivity: 68.6363 cm^3
• Polarizability: 27.964611 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false