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

• ChemBase ID: 284915
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: [nH]1c2c(c(c1)CC#N)cccn2
• Canonical SMILES: C(c1c[nH]c2c1cccn2)C#N
• InChI: InChI=1S/C9H7N3/c10-4-3-7-6-12-9-8(7)2-1-5-11-9/h1-2,5-6H,3H2,(H,11,12)
• InChIKey: KSBVCBLNHLSKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
• IUPAC Traditional name: 2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile
• Synonyms: 2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetonitrile; 2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)acetonitrile

Database IDs

• CAS Number: 4414-87-3
• MDL Number: MFCD09756053
• PubChem SID: 180670446
• PubChem CID: 21911990

CALCULATED PROPERTIES

• Acid pKa: 13.790002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89795023
• LogD (pH = 7.4): 0.91724175
• Log P: 0.9174946
• Molar Refractivity: 45.2271 cm^3
• Polarizability: 17.498167 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.597

Product Information

• Purity: 95%; 95+%