methyl 2-chloro-2-(pyridin-3-yl)acetate hydrochloride

• ChemBase ID: 241170
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: C(=O)(C(c1cnccc1)Cl)OC.Cl
• Canonical SMILES: COC(=O)C(c1cccnc1)Cl.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c1-12-8(11)7(9)6-3-2-4-10-5-6;/h2-5,7H,1H3;1H
• InChIKey: BCTSHRLIZNBSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-2-(pyridin-3-yl)acetate hydrochloride
• IUPAC Traditional name: methyl 2-chloro-2-(pyridin-3-yl)acetate hydrochloride
• Synonyms: methyl 2-chloro-2-(pyridin-3-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD22421825
• PubChem SID: 164297080
• PubChem CID: 71756724

CALCULATED PROPERTIES

• Acid pKa: 18.3581
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1188844
• LogD (pH = 7.4): 1.1778295
• Log P: 1.1786492
• Molar Refractivity: 44.367 cm^3
• Polarizability: 17.598274 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.636

Product Information

• Purity: 95%