1-(piperidin-4-yl)-1H,2H,3H-imidazo[4,5-b]pyridin-2-one dihydrochloride

• ChemBase ID: 66004
• Molecular Formular: C11H16Cl2N4O
• Molecular Mass: 291.17694
• Monoisotopic Mass: 290.07011651
• SMILES: c1(=O)[nH]c2c(n1C1CCNCC1)cccn2.Cl.Cl
• Canonical SMILES: O=c1[nH]c2c(n1C1CCNCC1)cccn2.Cl.Cl
• InChI: InChI=1S/C11H14N4O.2ClH/c16-11-14-10-9(2-1-5-13-10)15(11)8-3-6-12-7-4-8;;/h1-2,5,8,12H,3-4,6-7H2,(H,13,14,16);2*1H
• InChIKey: OHUCGNJZMRINKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-1H,2H,3H-imidazo[4,5-b]pyridin-2-one dihydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-one dihydrochloride
• Synonyms: 1-(piperidin-4-yl)-1H,2H,3H-imidazo[4,5-b]pyridin-2-one dihydrochloride; 1-(Piperidin-4-yl)-1H,2H,3H-imidazo-[4,5-b]pyridin-2-one dihydrochloride; 1-(Piperidin-4-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one dihydrochloride

Database IDs

• CAS Number: 781649-84-1
• MDL Number: MFCD14705173
• PubChem SID: 162031743
• PubChem CID: 22293181

CALCULATED PROPERTIES

• Acid pKa: 10.7334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9901366
• LogD (pH = 7.4): -2.0676048
• Log P: -0.049747568
• Molar Refractivity: 61.4237 cm^3
• Polarizability: 22.881538 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 350 °C; >350°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%