1-benzoyl-6-chloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 291220
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: O=C(n1ccc2ccc(Cl)nc12)c1ccccc1
• Canonical SMILES: Clc1ccc2c(n1)n(cc2)C(=O)c1ccccc1
• InChI: InChI=1S/C14H9ClN2O/c15-12-7-6-10-8-9-17(13(10)16-12)14(18)11-4-2-1-3-5-11/h1-9H
• InChIKey: UNOFAPHIMJQZQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-6-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1-benzoyl-6-chloropyrrolo[2,3-b]pyridine
• Synonyms: (6-Chloro-1H-pyrrolo[2,3-b]pyridin-1-yl)(phenyl)methanone

Database IDs

• CAS Number: 143468-11-5
• PubChem SID: 180676751
• PubChem CID: 15013892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.220003
• LogD (pH = 7.4): 3.220003
• Log P: 3.220003
• Molar Refractivity: 70.7471 cm^3
• Polarizability: 27.364317 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%