2-(4-chloro-6-methylpyrimidin-2-yl)acetic acid

• ChemBase ID: 803810
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: C(C(=O)O)c1nc(cc(n1)C)Cl
• Canonical SMILES: OC(=O)Cc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-4-2-5(8)10-6(9-4)3-7(11)12/h2H,3H2,1H3,(H,11,12)
• InChIKey: WLQUIIYBQJFCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-6-methylpyrimidin-2-yl)acetic acid
• IUPAC Traditional name: (4-chloro-6-methylpyrimidin-2-yl)acetic acid
• Synonyms: (4-CHLORO-6-METHYLPYRIMIDIN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 66621-89-4

CALCULATED PROPERTIES

• Acid pKa: 3.0042882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0465666
• LogD (pH = 7.4): -2.0841227
• Log P: 1.3003776
• Molar Refractivity: 44.1484 cm^3
• Polarizability: 16.57096 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%