2-benzoyl-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 63170
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: n1cccc2cc(C(=O)c3ccccc3)[nH]c12
• Canonical SMILES: O=C(c1cc2c([nH]1)nccc2)c1ccccc1
• InChI: InChI=1S/C14H10N2O/c17-13(10-5-2-1-3-6-10)12-9-11-7-4-8-15-14(11)16-12/h1-9H,(H,15,16)
• InChIKey: DWCJZCLNLRIZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 2-benzoyl-1H-pyrrolo[2,3-b]pyridine
• Synonyms: Phenyl(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone

Database IDs

• CAS Number: 1198284-25-1
• MDL Number: MFCD12912596
• PubChem SID: 162028909
• PubChem CID: 49759097

CALCULATED PROPERTIES

• Acid pKa: 11.95294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5947673
• LogD (pH = 7.4): 2.6010592
• Log P: 2.6011517
• Molar Refractivity: 65.3932 cm^3
• Polarizability: 25.656445 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%