3-{1H-pyrrolo[2,3-b]pyridin-2-yl}piperidine dihydrochloride

• ChemBase ID: 38249
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: c1([nH]c2c(c1)cccn2)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1cc2c([nH]1)nccc2.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-4-10(8-13-5-1)11-7-9-3-2-6-14-12(9)15-11;;/h2-3,6-7,10,13H,1,4-5,8H2,(H,14,15);2*1H
• InChIKey: QUMFUHSMDXBITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H-pyrrolo[2,3-b]pyridin-2-yl}piperidine dihydrochloride
• IUPAC Traditional name: 3-{1H-pyrrolo[2,3-b]pyridin-2-yl}piperidine dihydrochloride
• Synonyms: 2-Piperidin-3-yl-1H-pyrrolo[2,3-b]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD12028518
• PubChem SID: 161001556
• PubChem CID: 46737123

CALCULATED PROPERTIES

• Acid pKa: 15.476038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.02668
• LogD (pH = 7.4): -1.2514212
• Log P: 1.2104665
• Molar Refractivity: 60.2169 cm^3
• Polarizability: 23.924595 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false