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

• ChemBase ID: 67030
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: c12c(cccn1)c(c[nH]2)CN1CCNCC1
• Canonical SMILES: N1CCN(CC1)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C12H16N4/c1-2-11-10(8-15-12(11)14-3-1)9-16-6-4-13-5-7-16/h1-3,8,13H,4-7,9H2,(H,14,15)
• InChIKey: MCGNRNJEWMZYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine
• Synonyms: 3-(Piperazin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine; 3-(1-Piperazinylmethyl)-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 625386-57-4
• MDL Number: MFCD09999196
• PubChem SID: 162032766
• PubChem CID: 15817602

CALCULATED PROPERTIES

• Acid pKa: 15.169161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6613135
• LogD (pH = 7.4): -1.3042736
• Log P: 0.6272659
• Molar Refractivity: 64.2383 cm^3
• Polarizability: 25.526133 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%