4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine dihydrochloride

• ChemBase ID: 71065
• Molecular Formular: C12H18Cl2N4
• Molecular Mass: 289.20412
• Monoisotopic Mass: 288.09085196
• SMILES: n1c(n(c2c1nccc2)C1CCNCC1)C.Cl.Cl
• Canonical SMILES: Cc1nc2c(n1C1CCNCC1)cccn2.Cl.Cl
• InChI: InChI=1S/C12H16N4.2ClH/c1-9-15-12-11(3-2-6-14-12)16(9)10-4-7-13-8-5-10;;/h2-3,6,10,13H,4-5,7-8H2,1H3;2*1H
• InChIKey: LKYCKGIWRDIZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine dihydrochloride
• IUPAC Traditional name: 4-{2-methylimidazo[4,5-b]pyridin-1-yl}piperidine dihydrochloride
• Synonyms: 4-{2-Methyl-1H-imidazo[4,5-b]pyridin-1-yl}piperidine dihydrochloride

Database IDs

• MDL Number: MFCD22373666
• PubChem SID: 162036771
• PubChem CID: 66545129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.874582
• LogD (pH = 7.4): -2.2550957
• Log P: 0.35733512
• Molar Refractivity: 63.8782 cm^3
• Polarizability: 24.785711 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 195 °C; 190-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%