5-methylpyrimidine-2,4-diol

• ChemBase ID: 85706
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1c(ncc(c1O)C)O
• Canonical SMILES: Oc1ncc(c(n1)O)C
• InChI: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
• InChIKey: RWQNBRDOKXIBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylpyrimidine-2,4-diol
• IUPAC Traditional name: 5-methylpyrimidine-2,4-dione
• Synonyms: Thymine; 5-Methylpyrimidine-2,4-diol; 5-Methyluracil; THYMINE

Database IDs

• CAS Number: 65-71-4
• EC Number: 200-616-1
• MDL Number: MFCD00016741
• PubChem SID: 162072822
• PubChem CID: 1135

CALCULATED PROPERTIES

• Acid pKa: 12.456424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2292696
• LogD (pH = 7.4): 1.2292689
• Log P: 1.2292697
• Molar Refractivity: 31.984798 cm^3
• Polarizability: 11.602661 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: XP2100000

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02198795

Cell Culture Reagent
Crystalline
Purity:~99%