methyl 4-chloropyridine-3-carboxylate hydrochloride

• ChemBase ID: 69131
• Molecular Formular: C7H7Cl2NO2
• Molecular Mass: 208.04198
• Monoisotopic Mass: 206.98538383
• SMILES: C(=O)(c1c(ccnc1)Cl)OC.Cl
• Canonical SMILES: COC(=O)c1cnccc1Cl.Cl
• InChI: InChI=1S/C7H6ClNO2.ClH/c1-11-7(10)5-4-9-3-2-6(5)8;/h2-4H,1H3;1H
• InChIKey: AUWPABULCGRBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloropyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-chloropyridine-3-carboxylate hydrochloride
• Synonyms: Methyl 4-chloronicotinate hydrochloride

Database IDs

• CAS Number: 1351479-18-9
• MDL Number: MFCD18157697
• PubChem SID: 162034860
• PubChem CID: 56763852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3626666
• LogD (pH = 7.4): 1.3630897
• Log P: 1.363095
• Molar Refractivity: 40.7312 cm^3
• Polarizability: 15.81934 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%