4-{1H-pyrrolo[2,3-b]pyridin-2-yl}piperidine dihydrochloride

• ChemBase ID: 38248
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: [nH]1c(cc2c1nccc2)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1cc2c([nH]1)nccc2.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-2-10-8-11(15-12(10)14-5-1)9-3-6-13-7-4-9;;/h1-2,5,8-9,13H,3-4,6-7H2,(H,14,15);2*1H
• InChIKey: HTOFEQOONPTXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H-pyrrolo[2,3-b]pyridin-2-yl}piperidine dihydrochloride
• IUPAC Traditional name: 4-{1H-pyrrolo[2,3-b]pyridin-2-yl}piperidine dihydrochloride
• Synonyms: 2-Piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine dihydrochloride

Database IDs

• CAS Number: 1185295-25-3
• MDL Number: MFCD12028517
• PubChem SID: 161001555
• PubChem CID: 46737121

CALCULATED PROPERTIES

• Acid pKa: 15.59486
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0831087
• LogD (pH = 7.4): -1.4583027
• Log P: 1.1689098
• Molar Refractivity: 60.3157 cm^3
• Polarizability: 23.924923 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