5-methoxypyrimidine-2,4-diol

• ChemBase ID: 44803
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: n1c(c(cnc1O)OC)O
• Canonical SMILES: COc1cnc(nc1O)O
• InChI: InChI=1S/C5H6N2O3/c1-10-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
• InChIKey: KELXHQACBIUYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidine-2,4-diol
• IUPAC Traditional name: 5-methoxypyrimidine-2,4-diol
• Synonyms: 5-Methoxy-2,4-pyrimidinediol; 2,4-Dihydroxy-5-MethoxypyriMidine

Database IDs

• CAS Number: 6623-81-0
• MDL Number: MFCD00187903
• PubChem SID: 162049566
• PubChem CID: 81100

CALCULATED PROPERTIES

• Acid pKa: 12.594273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.558177
• LogD (pH = 7.4): 0.5581744
• Log P: 0.5581771
• Molar Refractivity: 33.4068 cm^3
• Polarizability: 12.425673 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%