2-(propan-2-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 31905
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(C(=O)O)cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-5(2)7-9-3-6(4-10-7)8(11)12/h3-5H,1-2H3,(H,11,12)
• InChIKey: UDIFLHTYAHFUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-isopropylpyrimidine-5-carboxylic acid
• Synonyms: 2-Isopropyl-pyrimidine-5-carboxylic acid; 2-isopropylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 927803-31-4
• MDL Number: MFCD09054857
• PubChem SID: 160995212
• PubChem CID: 24903620

CALCULATED PROPERTIES

• Acid pKa: 3.8404503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3524459
• LogD (pH = 7.4): -1.9621269
• Log P: 1.3124571
• Molar Refractivity: 43.8043 cm^3
• Polarizability: 16.360537 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false