3-(pyridin-4-yloxy)benzoic acid hydrochloride

• ChemBase ID: 273954
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: C(=O)(c1cc(Oc2ccncc2)ccc1)O.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1ccncc1.Cl
• InChI: InChI=1S/C12H9NO3.ClH/c14-12(15)9-2-1-3-11(8-9)16-10-4-6-13-7-5-10;/h1-8H,(H,14,15);1H
• InChIKey: HTNHUWABAPYTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yloxy)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(pyridin-4-yloxy)benzoic acid hydrochloride
• Synonyms: 3-(pyridin-4-yloxy)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18785586
• PubChem SID: 164329864
• PubChem CID: 18548698

CALCULATED PROPERTIES

• Acid pKa: 3.8174078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6220616
• LogD (pH = 7.4): -0.6668313
• Log P: 0.7164298
• Molar Refractivity: 57.3981 cm^3
• Polarizability: 22.087446 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%