4-(pyridin-2-yloxy)benzoic acid

• ChemBase ID: 101305
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: C(=O)(c1ccc(Oc2ncccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccccn1
• InChI: InChI=1S/C12H9NO3/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
• InChIKey: GKSKQZLHPWBLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yloxy)benzoic acid
• IUPAC Traditional name: 4-(pyridin-2-yloxy)benzoic acid
• Synonyms: 4-(pyrid-2-yloxy)benzoic acid

Database IDs

• CAS Number: 51363-00-9
• MDL Number: MFCD08435897
• PubChem SID: 162089184
• PubChem CID: 22262052

CALCULATED PROPERTIES

• Acid pKa: 4.2691374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2522163
• LogD (pH = 7.4): -0.47892126
• Log P: 2.507901
• Molar Refractivity: 57.7116 cm^3
• Polarizability: 22.092218 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%