2-(hydroxymethyl)pyrimidine-4,6-diol

• ChemBase ID: 279569
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: n1c(nc(cc1O)O)CO
• Canonical SMILES: OCc1nc(O)cc(n1)O
• InChI: InChI=1S/C5H6N2O3/c8-2-3-6-4(9)1-5(10)7-3/h1,8H,2H2,(H2,6,7,9,10)
• InChIKey: ODYIFWGZXQNVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-(hydroxymethyl)pyrimidine-4,6-diol
• Synonyms: 2-(hydroxymethyl)pyrimidine-4,6-diol

Database IDs

• MDL Number: MFCD18324099
• PubChem SID: 164335479
• PubChem CID: 232790

CALCULATED PROPERTIES

• Acid pKa: 11.412534
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4461222
• LogD (pH = 7.4): 0.4460818
• Log P: 0.44612285
• Molar Refractivity: 33.6377 cm^3
• Polarizability: 12.362051 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.108

Product Information

• Purity: 95%