4-hydroxy-2-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 31851
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(nc(nc1)C)O)C(=O)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-3-7-2-4(6(10)11)5(9)8-3/h2H,1H3,(H,10,11)(H,7,8,9)
• InChIKey: CYCCXSJJYXCULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-2-methylpyrimidine-5-carboxylic acid
• Synonyms: 4-Hydroxy-2-methyl-pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 18529-69-6
• MDL Number: MFCD08704418
• PubChem SID: 160995158
• PubChem CID: 295779

CALCULATED PROPERTIES

• Acid pKa: 3.586011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7875809
• LogD (pH = 7.4): -2.2640269
• Log P: 1.1237501
• Molar Refractivity: 36.8973 cm^3
• Polarizability: 13.402316 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%