2-cyclopropyl-5-fluoropyrimidine-4,6-diol

• ChemBase ID: 54885
• Molecular Formular: C7H7FN2O2
• Molecular Mass: 170.1410832
• Monoisotopic Mass: 170.04915569
• SMILES: c1(nc(c(c(n1)O)F)O)C1CC1
• Canonical SMILES: Fc1c(O)nc(nc1O)C1CC1
• InChI: InChI=1S/C7H7FN2O2/c8-4-6(11)9-5(3-1-2-3)10-7(4)12/h3H,1-2H2,(H2,9,10,11,12)
• InChIKey: HTHLEQWSIZBZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-fluoropyrimidine-4,6-diol
• IUPAC Traditional name: 2-cyclopropyl-5-fluoropyrimidine-4,6-diol
• Synonyms: 2-Cyclopropyl-5-fluoropyrimidine-4,6-diol

Database IDs

• MDL Number: MFCD19105237
• PubChem SID: 162059648
• PubChem CID: 10214419

CALCULATED PROPERTIES

• Acid pKa: 11.694156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1107392
• LogD (pH = 7.4): 2.1107183
• Log P: 2.1107397
• Molar Refractivity: 39.5511 cm^3
• Polarizability: 14.346698 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: >96%