6-chloro-N-methoxy-N-methylpyridine-3-carboxamide

• ChemBase ID: 51160
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: C(=O)(c1cnc(cc1)Cl)N(OC)C
• Canonical SMILES: CON(C(=O)c1ccc(nc1)Cl)C
• InChI: InChI=1S/C8H9ClN2O2/c1-11(13-2)8(12)6-3-4-7(9)10-5-6/h3-5H,1-2H3
• InChIKey: IJUKASNMWCZHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-methoxy-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-methoxy-N-methylpyridine-3-carboxamide
• Synonyms: 6-Chloro-N-methoxy-N-methylpyridine-3-carboxamide; 2-Chloro-5-[methoxy(methyl)carbamoyl]pyridine; 6-Chloro-N-methoxy-N-methylnicotinamide

Database IDs

• CAS Number: 149281-42-5
• MDL Number: MFCD09991647
• PubChem SID: 162055923
• PubChem CID: 11435597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0288901
• LogD (pH = 7.4): 1.0288906
• Log P: 1.0288906
• Molar Refractivity: 49.9892 cm^3
• Polarizability: 18.665207 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 - 110 °C @ 0.5mm Hg; 106-110°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%