2-(pyridin-3-yloxy)acetic acid hydrochloride

• ChemBase ID: 24041
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: c1(OCC(=O)O)cccnc1.Cl
• Canonical SMILES: OC(=O)COc1cccnc1.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c9-7(10)5-11-6-2-1-3-8-4-6;/h1-4H,5H2,(H,9,10);1H
• InChIKey: KZYKMYREWFIOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)acetic acid hydrochloride
• IUPAC Traditional name: (pyridin-3-yloxy)acetic acid hydrochloride
• Synonyms: (Pyridin-3-yloxy)-acetic acid hydrochloride; 2-(pyridin-3-yloxy)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD09997611
• PubChem SID: 160987348
• PubChem CID: 19261593

CALCULATED PROPERTIES

• Acid pKa: 2.9835997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8013268
• LogD (pH = 7.4): -3.2330894
• Log P: -1.0842544
• Molar Refractivity: 36.4489 cm^3
• Polarizability: 14.372784 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl