[6-(1H-imidazol-1-yl)pyridin-3-yl]methanamine dihydrochloride

• ChemBase ID: 252911
• Molecular Formular: C9H12Cl2N4
• Molecular Mass: 247.12438
• Monoisotopic Mass: 246.04390176
• SMILES: n1(c2ncc(cc2)CN)cncc1.Cl.Cl
• Canonical SMILES: NCc1ccc(nc1)n1cncc1.Cl.Cl
• InChI: InChI=1S/C9H10N4.2ClH/c10-5-8-1-2-9(12-6-8)13-4-3-11-7-13;;/h1-4,6-7H,5,10H2;2*1H
• InChIKey: QWCRSHHCIMXANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1H-imidazol-1-yl)pyridin-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: [6-(imidazol-1-yl)pyridin-3-yl]methanamine dihydrochloride
• Synonyms: [6-(1H-imidazol-1-yl)pyridin-3-yl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD09290254
• PubChem SID: 164308821
• PubChem CID: 17395162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0868044
• LogD (pH = 7.4): -2.117245
• Log P: -0.2352
• Molar Refractivity: 60.6364 cm^3
• Polarizability: 19.207817 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%
• Salt Data: 2HCl