ethyl 6-(chloromethyl)pyridine-2-carboxylate hydrochloride

• ChemBase ID: 292810
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: O=C(OCC)c1nc(CCl)ccc1.Cl
• Canonical SMILES: CCOC(=O)c1cccc(n1)CCl.Cl
• InChI: InChI=1S/C9H10ClNO2.ClH/c1-2-13-9(12)8-5-3-4-7(6-10)11-8;/h3-5H,2,6H2,1H3;1H
• InChIKey: MTSYCIFXVKZUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chloromethyl)pyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 6-(chloromethyl)pyridine-2-carboxylate hydrochloride
• Synonyms: Ethyl 6-(chloromethyl)picolinate hydrochloride

Database IDs

• CAS Number: 892664-08-3
• PubChem SID: 180678341
• PubChem CID: 68457584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9704006
• LogD (pH = 7.4): 1.9704224
• Log P: 1.9704226
• Molar Refractivity: 49.6477 cm^3
• Polarizability: 19.4041 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%