2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 255859
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: n1c(c(c(nc1C(C)(C)C)C)C(=O)O)O
• Canonical SMILES: OC(=O)c1c(C)nc(nc1O)C(C)(C)C
• InChI: InChI=1S/C10H14N2O3/c1-5-6(8(14)15)7(13)12-9(11-5)10(2,3)4/h1-4H3,(H,14,15)(H,11,12,13)
• InChIKey: CQQUJYBDIREBBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-tert-butyl-4-hydroxy-6-methylpyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09802121
• PubChem SID: 164311769
• PubChem CID: 25497781

CALCULATED PROPERTIES

• Acid pKa: 3.4160562
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0147824
• LogD (pH = 7.4): -0.34668028
• Log P: 3.1000235
• Molar Refractivity: 55.1912 cm^3
• Polarizability: 20.600386 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%