6-tert-butyl-2-hydroxypyrimidine-4-carboxylic acid

• ChemBase ID: 30979
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(nc(cc(n1)C(C)(C)C)C(=O)O)O
• Canonical SMILES: Oc1nc(cc(n1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-9(2,3)6-4-5(7(12)13)10-8(14)11-6/h4H,1-3H3,(H,12,13)(H,10,11,14)
• InChIKey: VJBOARHIJSWQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-2-hydroxypyrimidine-4-carboxylic acid
• IUPAC Traditional name: 6-tert-butyl-2-hydroxypyrimidine-4-carboxylic acid
• Synonyms: 6-tert-butyl-2-hydroxy-4-pyrimidinecarboxylic acid; 6-tert-butyl-2-hydroxypyrimidine-4-carboxylic acid; 6-tert-Butyl-2-hydroxy-pyrimidine-4-carboxylic acid

Database IDs

• CAS Number: 1000353-37-6
• MDL Number: MFCD11049200
• PubChem SID: 160994286
• PubChem CID: 25801801

CALCULATED PROPERTIES

• Acid pKa: 3.436608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34661862
• LogD (pH = 7.4): -0.9941136
• Log P: 2.399296
• Molar Refractivity: 49.8273 cm^3
• Polarizability: 18.856398 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.724

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%