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

• ChemBase ID: 63113
• Molecular Formular: C6H4ClN3O
• Molecular Mass: 169.56846
• Monoisotopic Mass: 169.00428944
• SMILES: n1c(nc2c(c1)CC(=O)N2)Cl
• Canonical SMILES: Clc1nc2NC(=O)Cc2cn1
• InChI: InChI=1S/C6H4ClN3O/c7-6-8-2-3-1-4(11)9-5(3)10-6/h2H,1H2,(H,8,9,10,11)
• InChIKey: HJWLJBJSDPPAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 335654-08-5
• MDL Number: MFCD07787393
• PubChem SID: 162028852
• PubChem CID: 2763296

CALCULATED PROPERTIES

• Acid pKa: 11.093253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65154636
• LogD (pH = 7.4): 0.65146095
• Log P: 0.65154773
• Molar Refractivity: 42.0613 cm^3
• Polarizability: 14.817977 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%