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

• ChemBase ID: 803803
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(C(=O)O)c1nc(ccn1)C
• Canonical SMILES: OC(=O)Cc1nccc(n1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-2-3-8-6(9-5)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: WAGRYSYYLJKZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66621-74-7

CALCULATED PROPERTIES

• Acid pKa: 3.408089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5316955
• LogD (pH = 7.4): -2.866733
• Log P: 0.39255816
• Molar Refractivity: 38.2823 cm^3
• Polarizability: 14.554153 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%