ethyl 2-hydroxy-2-(pyridin-3-yl)acetate hydrochloride

• ChemBase ID: 272806
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(=O)(C(c1cnccc1)O)OCC.Cl
• Canonical SMILES: CCOC(=O)C(c1cccnc1)O.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-2-13-9(12)8(11)7-4-3-5-10-6-7;/h3-6,8,11H,2H2,1H3;1H
• InChIKey: YXYOSKWPMUPSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-hydroxy-2-(pyridin-3-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-hydroxy-2-(pyridin-3-yl)acetate hydrochloride
• Synonyms: ethyl 2-hydroxy-2-(pyridin-3-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD18380757
• PubChem SID: 164328716
• PubChem CID: 50988243

CALCULATED PROPERTIES

• Acid pKa: 11.750059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13118541
• LogD (pH = 7.4): 0.18017444
• Log P: 0.18086523
• Molar Refractivity: 46.0646 cm^3
• Polarizability: 18.205208 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.087

Product Information

• Purity: 95%