2-cyclopropylpyrimidine-4,6-diol

• ChemBase ID: 54892
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(nc(cc(n1)O)O)C1CC1
• Canonical SMILES: Oc1nc(nc(c1)O)C1CC1
• InChI: InChI=1S/C7H8N2O2/c10-5-3-6(11)9-7(8-5)4-1-2-4/h3-4H,1-2H2,(H2,8,9,10,11)
• InChIKey: VFGWJXCRWXZRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylpyrimidine-4,6-diol
• IUPAC Traditional name: 2-cyclopropylpyrimidine-4,6-diol
• Synonyms: 2-Cyclopropylpyrimidine-4,6-diol

Database IDs

• MDL Number: MFCD19105241
• PubChem SID: 162059655
• PubChem CID: 13772195

CALCULATED PROPERTIES

• Acid pKa: 12.481127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9637685
• LogD (pH = 7.4): 1.9637655
• Log P: 1.963769
• Molar Refractivity: 39.3347 cm^3
• Polarizability: 14.531787 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >98%