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

• ChemBase ID: 275402
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: c1(cc(C(=O)O)ccc1C)Oc1ccncc1.Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)Oc1ccncc1)C.Cl
• InChI: InChI=1S/C13H11NO3.ClH/c1-9-2-3-10(13(15)16)8-12(9)17-11-4-6-14-7-5-11;/h2-8H,1H3,(H,15,16);1H
• InChIKey: ZEQKOAOBARCFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917345
• PubChem SID: 164331312
• PubChem CID: 54593661

CALCULATED PROPERTIES

• Acid pKa: 4.03544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1668353
• LogD (pH = 7.4): -0.12812525
• Log P: 1.2638888
• Molar Refractivity: 62.4393 cm^3
• Polarizability: 23.849953 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 2.985

Product Information

• Purity: 95%