3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate

• ChemBase ID: 11482
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1c([nH]c2c1cccc2)CCCOC(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)OCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N3O2/c18-13-9-7-12(8-10-13)17(21)22-11-3-6-16-19-14-4-1-2-5-15(14)20-16/h1-2,4-5,7-10H,3,6,11,18H2,(H,19,20)
• InChIKey: LOKZXJXSDGNOGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)propyl 4-aminobenzoate
• Synonyms: 4-Amino-benzoic acid 3-(1H-benzoimidazol-2-yl)-propyl ester

Database IDs

• CAS Number: 328117-25-5
• MDL Number: MFCD00614287
• PubChem SID: 160974789
• PubChem CID: 651225

CALCULATED PROPERTIES

• Acid pKa: 11.833521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5193214
• LogD (pH = 7.4): 2.7532766
• Log P: 2.7573686
• Molar Refractivity: 85.0882 cm^3
• Polarizability: 33.488888 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false