5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diol

• ChemBase ID: 261062
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1c(c2c(nc1O)CCC2)O
• Canonical SMILES: Oc1nc(O)c2c(n1)CCC2
• 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: 5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diol
• IUPAC Traditional name: 5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diol
• Synonyms: 5H,6H,7H-cyclopenta[d]pyrimidine-2,4-diol

Database IDs

• MDL Number: MFCD00466420
• PubChem SID: 164316972
• PubChem CID: 230742

CALCULATED PROPERTIES

• Acid pKa: 12.542256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5974498
• LogD (pH = 7.4): 1.5974468
• Log P: 1.5974499
• Molar Refractivity: 39.401 cm^3
• Polarizability: 14.464745 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%