4-{1H-imidazo[4,5-b]pyridin-1-yl}piperidine hydrochloride

• ChemBase ID: 65981
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: n1(cnc2c1cccn2)C1CCNCC1.Cl
• Canonical SMILES: N1CCC(CC1)n1cnc2c1cccn2.Cl
• InChI: InChI=1S/C11H14N4.ClH/c1-2-10-11(13-5-1)14-8-15(10)9-3-6-12-7-4-9;/h1-2,5,8-9,12H,3-4,6-7H2;1H
• InChIKey: FZSFTGNVKPYFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-imidazo[4,5-b]pyridin-1-yl}piperidine hydrochloride
• IUPAC Traditional name: 4-{imidazo[4,5-b]pyridin-1-yl}piperidine hydrochloride
• Synonyms: 4-{1H-Imidazo[4,5-b]pyridin-1-yl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD22126107
• PubChem SID: 162031720
• PubChem CID: 66545115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9927368
• LogD (pH = 7.4): -2.378108
• Log P: 0.23427038
• Molar Refractivity: 59.4375 cm^3
• Polarizability: 23.022621 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320 - 324 °C; 320-324°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%