(2E)-3-[4-(pyrimidin-2-yloxy)phenyl]prop-2-enoic acid

• ChemBase ID: 40643
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(ncccn1)Oc1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C13H10N2O3/c16-12(17)7-4-10-2-5-11(6-3-10)18-13-14-8-1-9-15-13/h1-9H,(H,16,17)/b7-4+
• InChIKey: APRNLMIZUQMXDA-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(pyrimidin-2-yloxy)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(pyrimidin-2-yloxy)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(2-Pyrimidinyloxy)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD03617909
• PubChem SID: 162045406
• PubChem CID: 5706800

CALCULATED PROPERTIES

• Acid pKa: 3.3321419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23902172
• LogD (pH = 7.4): -1.0275173
• Log P: 2.391649
• Molar Refractivity: 65.911 cm^3
• Polarizability: 24.751442 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%