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

• ChemBase ID: 63587
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c12ncc(Cl)cc1NC(=O)C2
• Canonical SMILES: Clc1cc2NC(=O)Cc2nc1
• InChI: InChI=1S/C7H5ClN2O/c8-4-1-6-5(9-3-4)2-7(11)10-6/h1,3H,2H2,(H,10,11)
• InChIKey: QKOHTVGXLOSROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136888-12-5
• MDL Number: MFCD02179618
• PubChem SID: 162029326
• PubChem CID: 10487323

CALCULATED PROPERTIES

• Acid pKa: 11.784999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8441978
• LogD (pH = 7.4): 0.8442544
• Log P: 0.84427273
• Molar Refractivity: 41.8608 cm^3
• Polarizability: 15.532766 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%