3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase ID: 53139
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: c12c(nc[nH]c1=O)CCC2
• Canonical SMILES: O=c1[nH]cnc2c1CCC2
• InChI: InChI=1S/C7H8N2O/c10-7-5-2-1-3-6(5)8-4-9-7/h4H,1-3H2,(H,8,9,10)
• InChIKey: RCTLNIIGJAMFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC Traditional name: 3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• Synonyms: 6,7-Dihydro-3H-cyclopenta[d]pyrimidin-4(5H)-one

Database IDs

• CAS Number: 5661-01-8
• MDL Number: MFCD00223593; MFCD10478936
• PubChem SID: 162057902
• PubChem CID: 231638

CALCULATED PROPERTIES

• Acid pKa: 11.677226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09858397
• LogD (pH = 7.4): 0.09861604
• Log P: 0.09863703
• Molar Refractivity: 37.7572 cm^3
• Polarizability: 13.875912 Å^3
• Polar Surface Area: 41.46 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+%