4-phenoxypyridine-2-carboxylic acid hydrochloride

• ChemBase ID: 285974
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(C(=O)O)cc(Oc2ccccc2)ccn1.Cl
• Canonical SMILES: OC(=O)c1nccc(c1)Oc1ccccc1.Cl
• InChI: InChI=1S/C12H9NO3.ClH/c14-12(15)11-8-10(6-7-13-11)16-9-4-2-1-3-5-9;/h1-8H,(H,14,15);1H
• InChIKey: XHXKICBAWPUOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxypyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-phenoxypyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-phenoxypyridine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21602680
• PubChem SID: 180671505
• PubChem CID: 73994791

CALCULATED PROPERTIES

• Acid pKa: 0.86454403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5984605
• LogD (pH = 7.4): -0.2951456
• Log P: 0.6415589
• Molar Refractivity: 57.0261 cm^3
• Polarizability: 22.096878 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 3.097

Product Information

• Purity: 95%