1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione

• ChemBase ID: 51175
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: [nH]1c(=O)c2c([nH]c1=O)CCC2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c2c1CCC2
• InChI: InChI=1S/C7H8N2O2/c10-6-4-2-1-3-5(4)8-7(11)9-6/h1-3H2,(H2,8,9,10,11)
• InChIKey: UPLURGSDLNKCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1H,3H,5H,6H,7H-cyclopenta[d]pyrimidine-2,4-dione
• Synonyms: 6,7-Dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione

Database IDs

• CAS Number: 5466-00-2
• MDL Number: MFCD00466420
• PubChem SID: 162055938
• PubChem CID: 230742

CALCULATED PROPERTIES

• Acid pKa: 10.281493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19887841
• LogD (pH = 7.4): -0.19943498
• Log P: -0.19887131
• Molar Refractivity: 38.8673 cm^3
• Polarizability: 14.412624 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330 °C; 328-330°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%