4-chloro-N-(2H3)methylpyridine-2-carboxamide

• ChemBase ID: 164627
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: Clc1ccnc(c1)C(=O)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-(^2H₃)methylpyridine-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-(^2H₃)methylpyridine-2-carboxamide
• Synonyms: 4-Chloro-N-(methyld3)-2-pyridinecarboxamide; 4-Chloro-N-(methyl-d3)picolinamide; 4-Chloropyridine-2-carboxylic Acid (Methyl-d3)amide; N-(Methyl-d3)-4-chloro-2-pyridinecarboxamide; 4-Chloro-N-(methyl-d3)pyridine-2-carboxamide

Database IDs

• PubChem SID: 162258762
• PubChem CID: 46781005

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: 16.043518 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid