ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate

• ChemBase ID: 53737
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: c1(c(cc(nc1)Cl)NC)C(=O)OCC
• Canonical SMILES: CNc1cc(Cl)ncc1C(=O)OCC
• InChI: InChI=1S/C9H11ClN2O2/c1-3-14-9(13)6-5-12-8(10)4-7(6)11-2/h4-5H,3H2,1-2H3,(H,11,12)
• InChIKey: DEAFVBVKIMXSND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate
• Synonyms: Ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate

Database IDs

• CAS Number: 449811-28-3
• MDL Number: MFCD11656301
• PubChem SID: 162058500
• PubChem CID: 20627001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0598385
• LogD (pH = 7.4): 2.0628202
• Log P: 2.0628583
• Molar Refractivity: 56.7349 cm^3
• Polarizability: 20.67283 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%