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

• ChemBase ID: 260840
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: c1(c[nH]c2c1cccn2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C12H15N3/c1-2-10-11(8-15-12(10)14-5-1)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2,(H,14,15)
• InChIKey: OUNKWLVIJBPPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149692-82-0
• MDL Number: MFCD06411247
• PubChem SID: 164316750
• PubChem CID: 5529477

CALCULATED PROPERTIES

• Acid pKa: 16.33628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9147704
• LogD (pH = 7.4): -1.206344
• Log P: 1.3268623
• Molar Refractivity: 60.3612 cm^3
• Polarizability: 23.92707 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%