5-(hydroxymethyl)-2,3,4,5-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 288515
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: OCC1C=NC(=O)NC1=O
• Canonical SMILES: OCC1C=NC(=O)NC1=O
• InChI: InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,3,8H,2H2,(H,7,9,10)
• InChIKey: HSMAFXWGIKAFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2,3,4,5-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(hydroxymethyl)-3,5-dihydropyrimidine-2,4-dione
• Synonyms: 5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 4433-40-3
• MDL Number: MFCD00006070
• PubChem SID: 180674046
• PubChem CID: 73994926

CALCULATED PROPERTIES

• Acid pKa: 10.351552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7999498
• LogD (pH = 7.4): -1.8004239
• Log P: -1.7999434
• Molar Refractivity: 31.4335 cm^3
• Polarizability: 12.032779 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%