3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid

• ChemBase ID: 10137
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1c(nc(nc1OC)CCC(=O)O)OC
• Canonical SMILES: COc1nc(CCC(=O)O)nc(c1)OC
• InChI: InChI=1S/C9H12N2O4/c1-14-7-5-8(15-2)11-6(10-7)3-4-9(12)13/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: SDYFADHIGDAJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid
• Synonyms: 2-(2-Carboxyethyl)-4,6-dimethoxypyrimidine; 3-(4,6-Dimethoxypyrimidin-2-yl)propionic acid; 3-(4,6-Dimethoxypyrimidin-2-yl)propanoic acid

Database IDs

• CAS Number: 386715-41-9
• MDL Number: MFCD01568075
• PubChem SID: 160973444
• PubChem CID: 2736220

CALCULATED PROPERTIES

• Acid pKa: 3.3192239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.01767
• LogD (pH = 7.4): -2.2714486
• Log P: 0.9507839
• Molar Refractivity: 51.7934 cm^3
• Polarizability: 19.74557 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-121°C

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false