4-chloro-N-methylpyridine-2-carboxamide

• ChemBase ID: 51793
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: C(=O)(c1cc(ccn1)Cl)NC
• Canonical SMILES: CNC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C7H7ClN2O/c1-9-7(11)6-4-5(8)2-3-10-6/h2-4H,1H3,(H,9,11)
• InChIKey: BGVBBMZMEKXUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-methylpyridine-2-carboxamide
• Synonyms: 4-Chloro-N-methylpyridine-2-carboxamide; 4-Chloro-N-methyl-2-pyridinecarboxamide; 4-Chloro-N-methylpicolinamide; 4-Chloropyridine-2-carboxylic acid methylamide; N-Methyl-4-chloro-2-pyridinecarboxamide; N-Methyl-4-chloropicolinamide; 4-Chloro-N-methylpyridine-2-carboxamide; 4-Chloro-N-methyl-2-pyridinecarboxamide; 4-Chloro-N-methylpicolinamide; 4-氯-N-甲基吡啶-2-甲酰氨

Database IDs

• CAS Number: 882167-77-3; 220000-87-3
• MDL Number: MFCD02185921
• PubChem SID: 162056556
• PubChem CID: 1476814

CALCULATED PROPERTIES

• Acid pKa: 14.075273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81978303
• LogD (pH = 7.4): 0.81978464
• Log P: 0.81978476
• Molar Refractivity: 42.309 cm^3
• Polarizability: 16.043402 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow Solid
• Melting Point: 38 - 40°C; 39-43°C; 40 - 44 °C; 40-44°C; 41-43°C
• Hydrophobicity(logP): 1.25

Safety Information

• Storage Condition: -20°C Freezer; Store under N2 at -18°C
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%