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

• ChemBase ID: 259759
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(c(ncnc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C8H10N2O2/c1-5(2)7-6(8(11)12)3-9-4-10-7/h3-5H,1-2H3,(H,11,12)
• InChIKey: LKOMIQVTMTVECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-isopropylpyrimidine-5-carboxylic acid
• Synonyms: 4-(propan-2-yl)pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD12197024
• PubChem SID: 164315669
• PubChem CID: 40176590

CALCULATED PROPERTIES

• Acid pKa: 3.6146014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8019782
• LogD (pH = 7.4): -2.2567403
• Log P: 1.0822107
• Molar Refractivity: 43.7714 cm^3
• Polarizability: 16.359663 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.227

Product Information

• Purity: 95%