2-cyclopropylpyrimidine-5-carboxylic acid

• ChemBase ID: 50923
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: c1(ncc(C(=O)O)cn1)C1CC1
• Canonical SMILES: OC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C8H8N2O2/c11-8(12)6-3-9-7(10-4-6)5-1-2-5/h3-5H,1-2H2,(H,11,12)
• InChIKey: WWUXGTVYEKCPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropylpyrimidine-5-carboxylic acid
• Synonyms: 2-Cyclopropylpyrimidine-5-carboxylic acid; 2-Cyclopropyl-pyrimidine-5-carboxylic acid; 2-cyclopropyl-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 648423-79-4
• MDL Number: MFCD09054852
• PubChem SID: 162055686
• PubChem CID: 23082051

CALCULATED PROPERTIES

• Acid pKa: 3.8388588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82425505
• LogD (pH = 7.4): -2.4332979
• Log P: 0.8420227
• Molar Refractivity: 42.0021 cm^3
• Polarizability: 15.650882 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

Product Information

• Purity: 95+%; 98%