hydrogen methyl 4-chloropyridine-2-carboxylate chloride

• ChemBase ID: 293438
• Molecular Formular: C7H6Cl2NO2-
• Molecular Mass: 207.03404
• Monoisotopic Mass: 205.9775588
• SMILES: c1c(Cl)ccnc1C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)c1cc(Cl)ccn1.[Cl-]
• InChI: InChI=1S/C7H6ClNO2.ClH/c1-11-7(10)6-4-5(8)2-3-9-6;/h2-4H,1H3;1H/p-1
• InChIKey: PAGFSBPYVNFHAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl 4-chloropyridine-2-carboxylate chloride
• IUPAC Traditional name: hydrogen methyl 4-chloropyridine-2-carboxylate chloride
• Synonyms: Methyl 4-chloropicolinate hydrochloride

Database IDs

• CAS Number: 176977-85-8
• MDL Number: MFCD05864729
• PubChem SID: 180678969
• PubChem CID: 73994941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5489266
• LogD (pH = 7.4): 1.5489451
• Log P: 1.5489453
• Molar Refractivity: 40.3592 cm^3
• Polarizability: 15.807827 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%