3-(pyrimidin-4-yl)prop-2-enoic acid

• ChemBase ID: 246995
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: C(=O)(/C=C/c1ncncc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccncn1
• InChI: InChI=1S/C7H6N2O2/c10-7(11)2-1-6-3-4-8-5-9-6/h1-5H,(H,10,11)
• InChIKey: PPMHSAQFDNOZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(pyrimidin-4-yl)prop-2-enoic acid
• Synonyms: 3-(pyrimidin-4-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD19626118
• PubChem SID: 164302905
• PubChem CID: 5382194

CALCULATED PROPERTIES

• Acid pKa: 3.5170264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5762532
• LogD (pH = 7.4): -2.938349
• Log P: 0.2596187
• Molar Refractivity: 39.2771 cm^3
• Polarizability: 14.449026 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.215

Product Information

• Purity: 95%