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

• ChemBase ID: 269010
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: n1c([nH]c2c1cccc2)C(N)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C10H13N3/c1-2-7(11)10-12-8-5-3-4-6-9(8)13-10/h3-7H,2,11H2,1H3,(H,12,13)
• InChIKey: MBEYZAPSDJKKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)propan-1-amine
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)propan-1-amine
• Synonyms: 1-(1H-1,3-benzodiazol-2-yl)propan-1-amine

Database IDs

• MDL Number: MFCD03848286
• PubChem SID: 164324920
• PubChem CID: 2771996

CALCULATED PROPERTIES

• Acid pKa: 11.411639
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.120664
• LogD (pH = 7.4): 0.49957862
• Log P: 1.5497255
• Molar Refractivity: 51.7868 cm^3
• Polarizability: 21.754961 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.355

Product Information

• Purity: 95%