2-[4-(pyridin-4-yloxy)phenyl]acetic acid hydrochloride

• ChemBase ID: 242118
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: C(=O)(Cc1ccc(Oc2ccncc2)cc1)O.Cl
• Canonical SMILES: OC(=O)Cc1ccc(cc1)Oc1ccncc1.Cl
• InChI: InChI=1S/C13H11NO3.ClH/c15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;/h1-8H,9H2,(H,15,16);1H
• InChIKey: OPIFPCFJPHGGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridin-4-yloxy)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: [4-(pyridin-4-yloxy)phenyl]acetic acid hydrochloride
• Synonyms: 2-[4-(pyridin-4-yloxy)phenyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22565982
• PubChem SID: 164298028
• PubChem CID: 71756945

CALCULATED PROPERTIES

• Acid pKa: 3.4511225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5719428
• LogD (pH = 7.4): -0.7117744
• Log P: 0.6621765
• Molar Refractivity: 61.4495 cm^3
• Polarizability: 23.949873 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.015

Product Information

• Purity: 95%