2-(propan-2-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 143839
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: CC(C)c1nccc(n1)C(=O)O
• Canonical SMILES: CC(c1nccc(n1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-5(2)7-9-4-3-6(10-7)8(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: VSALLHNSJLKESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-isopropylpyrimidine-4-carboxylic acid
• Synonyms: 2-Isopropyl-4-pyrimidinecarboxylic acid; 2-isopropyl-4-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 1060817-57-3
• MDL Number: MFCD11053989
• PubChem SID: 162238056
• PubChem CID: 28065127

CALCULATED PROPERTIES

• Acid pKa: 3.544394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27622834
• LogD (pH = 7.4): -1.7118531
• Log P: 1.6995702
• Molar Refractivity: 43.4323 cm^3
• Polarizability: 16.365808 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H10N2O2

DETAILS

Sigma Aldrich - CBR00061

Other Notes
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