2-(2-chloropyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

• ChemBase ID: 293202
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: O=C1c2c([nH]c(c3cc(Cl)ncc3)c2)CCN1
• Canonical SMILES: Clc1nccc(c1)c1cc2c([nH]1)CCNC2=O
• InChI: InChI=1S/C12H10ClN3O/c13-11-5-7(1-3-14-11)10-6-8-9(16-10)2-4-15-12(8)17/h1,3,5-6,16H,2,4H2,(H,15,17)
• InChIKey: JTRXEPCDEVNYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• IUPAC Traditional name: 2-(2-chloropyridin-4-yl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• Synonyms: 2-(2-Chloropyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one

Database IDs

• CAS Number: 724726-05-0
• MDL Number: MFCD22495382
• PubChem SID: 180678733
• PubChem CID: 16720432

CALCULATED PROPERTIES

• Acid pKa: 11.924934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0323862
• LogD (pH = 7.4): 1.0323987
• Log P: 1.0324104
• Molar Refractivity: 66.8123 cm^3
• Polarizability: 25.794405 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%