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

• ChemBase ID: 274773
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: C(=O)(c1ccc(Oc2ccncc2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccncc1.Cl
• InChI: InChI=1S/C12H9NO3.ClH/c14-12(15)9-1-3-10(4-2-9)16-11-5-7-13-8-6-11;/h1-8H,(H,14,15);1H
• InChIKey: BMZBULZHHXCCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838972
• PubChem SID: 164330683
• PubChem CID: 53537427

CALCULATED PROPERTIES

• Acid pKa: 4.278929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70856965
• LogD (pH = 7.4): -0.5881426
• Log P: 0.8043006
• Molar Refractivity: 57.3981 cm^3
• Polarizability: 22.086966 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%