[2-(azepan-1-yl)pyridin-4-yl]methanamine dihydrochloride

• ChemBase ID: 272090
• Molecular Formular: C12H21Cl2N3
• Molecular Mass: 278.22124
• Monoisotopic Mass: 277.11125305
• SMILES: c1(N2CCCCCC2)nccc(c1)CN.Cl.Cl
• Canonical SMILES: NCc1ccnc(c1)N1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C12H19N3.2ClH/c13-10-11-5-6-14-12(9-11)15-7-3-1-2-4-8-15;;/h5-6,9H,1-4,7-8,10,13H2;2*1H
• InChIKey: QPNCMVYJFHRIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(azepan-1-yl)pyridin-4-yl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(azepan-1-yl)pyridin-4-yl]methanamine dihydrochloride
• Synonyms: [2-(azepan-1-yl)pyridin-4-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18089496
• PubChem SID: 164328000
• PubChem CID: 50988411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1323434
• LogD (pH = 7.4): -0.071369424
• Log P: 1.878778
• Molar Refractivity: 63.8596 cm^3
• Polarizability: 24.264198 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%