(2E)-3-{2,6-dimethylfuro[2,3-d]pyrimidin-4-yl}prop-2-enoic acid

• ChemBase ID: 186645
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(c(nc(n1)C)/C=C/C(=O)O)cc(o2)C
• Canonical SMILES: Cc1nc(/C=C/C(=O)O)c2c(n1)oc(c2)C
• InChI: InChI=1S/C11H10N2O3/c1-6-5-8-9(3-4-10(14)15)12-7(2)13-11(8)16-6/h3-5H,1-2H3,(H,14,15)/b4-3+
• InChIKey: KTJNHJCYJGAZCC-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{2,6-dimethylfuro[2,3-d]pyrimidin-4-yl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{2,6-dimethylfuro[2,3-d]pyrimidin-4-yl}prop-2-enoic acid

Database IDs

• PubChem SID: 164242555
• PubChem CID: 755050

CALCULATED PROPERTIES

• Acid pKa: 3.6657705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05439946
• LogD (pH = 7.4): -1.4652624
• Log P: 1.8927774
• Molar Refractivity: 57.8449 cm^3
• Polarizability: 21.69259 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds