5-amino-6-methylpyrimidine-2,4-diol

• ChemBase ID: 16741
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(c(nc(nc1O)O)C)N
• Canonical SMILES: Oc1nc(C)c(c(n1)O)N
• InChI: InChI=1S/C5H7N3O2/c1-2-3(6)4(9)8-5(10)7-2/h6H2,1H3,(H2,7,8,9,10)
• InChIKey: FNSSATCDUXTALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-methylpyrimidine-2,4-diol
• IUPAC Traditional name: 5-amino-6-methylpyrimidine-2,4-diol
• Synonyms: 5-Amino-6-methyl-pyrimidine-2,4-diol; 5-amino-6-methylpyrimidine-2,4-diol

Database IDs

• MDL Number: MFCD00053572
• PubChem SID: 160980048
• PubChem CID: 80453

CALCULATED PROPERTIES

• Acid pKa: 13.075309
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.018292313
• LogD (pH = 7.4): 0.018291669
• Log P: 0.01829258
• Molar Refractivity: 36.2355 cm^3
• Polarizability: 12.773624 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%