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

• ChemBase ID: 66006
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: c1(c[nH]c2c1cccn2)CN1CCCCC1
• Canonical SMILES: C1CCN(CC1)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C13H17N3/c1-2-7-16(8-3-1)10-11-9-15-13-12(11)5-4-6-14-13/h4-6,9H,1-3,7-8,10H2,(H,14,15)
• InChIKey: MGPOWJRFLZBWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23616-64-0
• MDL Number: MFCD22126110
• PubChem SID: 162031745
• PubChem CID: 5371794

CALCULATED PROPERTIES

• Acid pKa: 15.169243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3565934
• LogD (pH = 7.4): -0.025441578
• Log P: 2.0135603
• Molar Refractivity: 65.6249 cm^3
• Polarizability: 25.85178 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 143 °C; 142-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%