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

• ChemBase ID: 264877
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(nc(ncc1Cl)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ncc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C8H9ClN2O2/c1-4(2)7-10-3-5(9)6(11-7)8(12)13/h3-4H,1-2H3,(H,12,13)
• InChIKey: DRMCXNXIJDQDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705663
• PubChem SID: 164320787
• PubChem CID: 47002314

CALCULATED PROPERTIES

• Acid pKa: 3.1531367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.073147744
• LogD (pH = 7.4): -1.2428628
• Log P: 2.2637582
• Molar Refractivity: 48.2371 cm^3
• Polarizability: 18.354324 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%