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

• ChemBase ID: 120710
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c([nH]c2c1cccc2)C(N)CC.Cl.Cl
• Canonical SMILES: CCC(c1nc2c([nH]1)cccc2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-2-7(11)10-12-8-5-3-4-6-9(8)13-10;;/h3-7H,2,11H2,1H3,(H,12,13);2*1H
• InChIKey: NOVBIOLXSSPQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• PubChem SID: 162215063
• PubChem CID: 51051838

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

Product Information

• Salt Data: 2 HCl