2-hydroxy-6-(2-methylpropyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 115919
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1c(nc(cc1C(=O)O)CC(C)C)O
• Canonical SMILES: CC(Cc1nc(O)nc(c1)C(=O)O)C
• InChI: InChI=1S/C9H12N2O3/c1-5(2)3-6-4-7(8(12)13)11-9(14)10-6/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
• InChIKey: WDIFSCKLWBVBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-6-(2-methylpropyl)pyrimidine-4-carboxylic acid
• Synonyms: 2-hydroxy-6-isobutylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08436539
• PubChem SID: 162100771
• PubChem CID: 6484120

CALCULATED PROPERTIES

• Acid pKa: 3.440032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.017563589
• LogD (pH = 7.4): -1.3606173
• Log P: 2.0318832
• Molar Refractivity: 49.9014 cm^3
• Polarizability: 18.857182 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.798

Product Information

• Purity: 95%