2-(methylamino)-N-(pyridin-3-yl)acetamide hydrochloride

• ChemBase ID: 123116
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: C(=O)(Nc1cnccc1)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1cccnc1.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c1-9-6-8(12)11-7-3-2-4-10-5-7;/h2-5,9H,6H2,1H3,(H,11,12);1H
• InChIKey: BBCHYEFUNRGLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-(pyridin-3-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-(methylamino)-N-(pyridin-3-yl)acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-(pyridin-3-yl)acetamide hydrochloride

Database IDs

• PubChem SID: 162217469
• PubChem CID: 51051879

CALCULATED PROPERTIES

• Acid pKa: 12.207303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2775965
• LogD (pH = 7.4): -1.5614421
• Log P: -0.49826568
• Molar Refractivity: 46.8984 cm^3
• Polarizability: 17.679047 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl