3-(1H-1,3-benzodiazol-2-yl)propan-1-amine

• ChemBase ID: 121369
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1cccc2)CCCN
• Canonical SMILES: NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H13N3/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7,11H2,(H,12,13)
• InChIKey: FQJGVSXDQPGNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 1H-Benzimidazole-2-propanamine; 2-(3-Aminopropyl)benzimidazole; 3-(1H-benzo[d]imidazol-2-yl)propan-1-amine; 3-(1H-benzimidazol-2-yl)-1-propanamine; 3-(1H-1,3-benzodiazol-2-yl)propan-1-amine

Database IDs

• CAS Number: 42784-26-9
• MDL Number: MFCD00629006
• PubChem SID: 162215722
• PubChem CID: 1713151

CALCULATED PROPERTIES

• Acid pKa: 12.544468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7157614
• LogD (pH = 7.4): -1.5347075
• Log P: 0.9841128
• Molar Refractivity: 52.2233 cm^3
• Polarizability: 21.672705 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A628240

Used in the preparation of phenylaminodiheteroarylpyrimidine derivatives and analogs for use as antibacterial agents.

REFERENCES

• da Silva, E., et al.: J. Drug, 14, 9 (2004)