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

• ChemBase ID: 803805
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: C(C(=O)O)c1nc(ccn1)OC
• Canonical SMILES: COc1ccnc(n1)CC(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-12-6-2-3-8-5(9-6)4-7(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: WIPMNTHZNKUVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66621-78-1

CALCULATED PROPERTIES

• Acid pKa: 3.2372248
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6141614
• LogD (pH = 7.4): -2.7031708
• Log P: 0.39599046
• Molar Refractivity: 40.4675 cm^3
• Polarizability: 15.366416 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%