4-chloro-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one

• ChemBase ID: 63112
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: n1cnc2NC(=O)Cc2c1Cl
• Canonical SMILES: O=C1Nc2c(C1)c(Cl)ncn2
• InChI: InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11)
• InChIKey: PKKYYNMRPXEIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H,6H,7H-pyrrolo[2,3-d]pyrimidin-6-one
• IUPAC Traditional name: 4-chloro-5H,7H-pyrrolo[2,3-d]pyrimidin-6-one
• Synonyms: 4-Chloro-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one

Database IDs

• CAS Number: 346599-63-1
• MDL Number: MFCD09832903
• PubChem SID: 162028851
• PubChem CID: 12095870

CALCULATED PROPERTIES

• Acid pKa: 10.680383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56721365
• LogD (pH = 7.4): 0.5669929
• Log P: 0.5672192
• Molar Refractivity: 42.4288 cm^3
• Polarizability: 14.7639475 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%