4-(pyrimidin-2-yloxy)benzoic acid

• ChemBase ID: 18325
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(ncccn1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C11H8N2O3/c14-10(15)8-2-4-9(5-3-8)16-11-12-6-1-7-13-11/h1-7H,(H,14,15)
• InChIKey: UCMUIXMNKTUUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrimidin-2-yloxy)benzoic acid
• IUPAC Traditional name: 4-(pyrimidin-2-yloxy)benzoic acid
• Synonyms: 4-(2-Pyrimidinyloxy)benzenecarboxylic acid

Database IDs

• CAS Number: 855423-33-5
• MDL Number: MFCD03617910
• PubChem SID: 160981632
• PubChem CID: 2763568

CALCULATED PROPERTIES

• Acid pKa: 4.2373166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6029321
• LogD (pH = 7.4): -1.1213479
• Log P: 1.8863915
• Molar Refractivity: 56.1653 cm^3
• Polarizability: 21.234552 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%