(2E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid

• ChemBase ID: 130996
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: COc1c(cnc(n1)OC)/C=C/C(=O)O
• Canonical SMILES: COc1nc(OC)ncc1/C=C/C(=O)O
• InChI: InChI=1S/C9H10N2O4/c1-14-8-6(3-4-7(12)13)5-10-9(11-8)15-2/h3-5H,1-2H3,(H,12,13)/b4-3+
• InChIKey: MJGYRIKINWQSPO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
• Synonyms: (E)-5-(2-Carboxyvinyl)-2,4-dimethoxypyrimidine

Database IDs

• CAS Number: 119923-27-2
• MDL Number: MFCD00153935
• PubChem SID: 24892980; 162225274
• PubChem CID: 688432

CALCULATED PROPERTIES

• Acid pKa: 3.2887251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1222353
• LogD (pH = 7.4): -2.2777164
• Log P: 0.85409695
• Molar Refractivity: 52.9101 cm^3
• Polarizability: 19.569424 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C