3-(pyrimidin-2-yloxy)benzoic acid

• ChemBase ID: 30576
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: c1(ncccn1)Oc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C11H8N2O3/c14-10(15)8-3-1-4-9(7-8)16-11-12-5-2-6-13-11/h1-7H,(H,14,15)
• InChIKey: HDKBPBOMOPYWKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-(pyrimidin-2-yloxy)benzoic acid
• Synonyms: 3-(2-Pyrimidinyloxy)benzenecarboxylic acid

Database IDs

• CAS Number: 5871-19-2
• MDL Number: MFCD03791171
• PubChem SID: 160993883
• PubChem CID: 2763560

CALCULATED PROPERTIES

• Log P: 1.8863915
• Molar Refractivity: 56.1653 cm^3
• Polarizability: 21.234953 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8128679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19656165
• LogD (pH = 7.4): -1.3700635

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%