2-chloro-N-methoxy-N-methylpyridine-3-carboxamide

• ChemBase ID: 54367
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: c1(C(=O)N(OC)C)c(nccc1)Cl
• Canonical SMILES: CN(C(=O)c1cccnc1Cl)OC
• InChI: InChI=1S/C8H9ClN2O2/c1-11(13-2)8(12)6-4-3-5-10-7(6)9/h3-5H,1-2H3
• InChIKey: KGZJITSOJPZKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-methoxy-N-methylpyridine-3-carboxamide

Database IDs

• CAS Number: 488149-34-4
• MDL Number: MFCD11847245
• PubChem SID: 162059130
• PubChem CID: 10236076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0288897
• LogD (pH = 7.4): 1.0288906
• Log P: 1.0288906
• Molar Refractivity: 49.9892 cm^3
• Polarizability: 18.678152 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%