6-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid

• ChemBase ID: 17878
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1(c(=O)nc(cc1O)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(O)n(c(=O)n1)C
• InChI: InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2,9H,1H3,(H,10,11)
• InChIKey: LGTFSSBMBDGRNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1-methyl-2-oxo-1,2-dihydropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-1-methyl-2-oxopyrimidine-4-carboxylic acid
• Synonyms: 6-Hydroxy-1-methyl-2-oxo-1,2-dihydro-4-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 705-36-2
• MDL Number: MFCD00244509
• PubChem SID: 160981185
• PubChem CID: 1487350

CALCULATED PROPERTIES

• Acid pKa: 2.7099216
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7908983
• LogD (pH = 7.4): -3.6917193
• Log P: -0.07107956
• Molar Refractivity: 47.5254 cm^3
• Polarizability: 14.131247 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 316 - 320 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%