ethyl 6-(chloromethyl)pyridine-2-carboxylate

• ChemBase ID: 288141
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: CCOC(=O)c1nc(CCl)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(n1)CCl
• InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)8-5-3-4-7(6-10)11-8/h3-5H,2,6H2,1H3
• InChIKey: UBRNJYSCVHFYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(chloromethyl)pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 6-(chloromethyl)pyridine-2-carboxylate
• Synonyms: Ethyl 6-(chloromethyl)picolinate; ETHYL 6-(CHLOROMETHYL)PYRIDINE-2-CARBOXYLATE

Database IDs

• CAS Number: 49668-99-7
• PubChem SID: 180673672
• PubChem CID: 15614003

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+%; 98%