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

• ChemBase ID: 271708
• Molecular Formular: C8H10ClNO3
• Molecular Mass: 203.6229
• Monoisotopic Mass: 203.03492087
• SMILES: C(=O)(C(c1cnccc1)O)OC.Cl
• Canonical SMILES: COC(=O)C(c1cccnc1)O.Cl
• InChI: InChI=1S/C8H9NO3.ClH/c1-12-8(11)7(10)6-3-2-4-9-5-6;/h2-5,7,10H,1H3;1H
• InChIKey: AHXYZSLQVBLPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977158
• PubChem SID: 164327618
• PubChem CID: 50988556

CALCULATED PROPERTIES

• Acid pKa: 11.751178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22562265
• LogD (pH = 7.4): -0.17663346
• Log P: -0.17594272
• Molar Refractivity: 41.316 cm^3
• Polarizability: 16.375858 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -0.442

Product Information

• Purity: 95%