ethyl 4-chloropyridine-3-carboxylate hydrochloride

• ChemBase ID: 68137
• Molecular Formular: C8H9Cl2NO2
• Molecular Mass: 222.06856
• Monoisotopic Mass: 221.00103389
• SMILES: C(=O)(c1c(ccnc1)Cl)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cnccc1Cl.Cl
• InChI: InChI=1S/C8H8ClNO2.ClH/c1-2-12-8(11)6-5-10-4-3-7(6)9;/h3-5H,2H2,1H3;1H
• InChIKey: LPFBXCWCEZYZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloropyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 4-chloropyridine-3-carboxylate hydrochloride
• Synonyms: 4-Chloronicotinic acid ethyl ester hydrochloride; 4-CHLORO-NICOTINIC ACID ETHYL ESTER HYDROCHLORIDE; Ethyl 4-chloronicotinate hydrochloride

Database IDs

• CAS Number: 174496-99-2
• MDL Number: MFCD06804523
• PubChem SID: 162033869
• PubChem CID: 45489794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7194761
• LogD (pH = 7.4): 1.7198976
• Log P: 1.719903
• Molar Refractivity: 45.4798 cm^3
• Polarizability: 17.642944 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%