6-chloro-1H,2H,3H-pyrrolo[3,2-c]pyridin-2-one

• ChemBase ID: 71291
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: N1c2c(CC1=O)cnc(c2)Cl
• Canonical SMILES: O=C1Cc2c(N1)cc(nc2)Cl
• InChI: InChI=1S/C7H5ClN2O/c8-6-2-5-4(3-9-6)1-7(11)10-5/h2-3H,1H2,(H,10,11)
• InChIKey: RHUOLXNCHDDKTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1H,2H,3H-pyrrolo[3,2-c]pyridin-2-one
• IUPAC Traditional name: 6-chloro-1H,3H-pyrrolo[3,2-c]pyridin-2-one
• Synonyms: 6-Chloro-1H,2H,3H-pyrrolo[3,2-c]pyridin-2-one

Database IDs

• CAS Number: 1000342-80-2
• MDL Number: MFCD08690138
• PubChem SID: 162036881
• PubChem CID: 24729221

CALCULATED PROPERTIES

• Acid pKa: 12.197569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67855436
• LogD (pH = 7.4): 0.6785922
• Log P: 0.6785996
• Molar Refractivity: 43.2941 cm^3
• Polarizability: 15.575239 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 (dec) °C; 240°C(dec)

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%