N-(5-bromopyridin-2-yl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 268617
• Molecular Formular: C8H11BrClN3O
• Molecular Mass: 280.54944
• Monoisotopic Mass: 278.97740167
• SMILES: N(c1ncc(Br)cc1)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(cn1)Br.Cl
• InChI: InChI=1S/C8H10BrN3O.ClH/c1-10-5-8(13)12-7-3-2-6(9)4-11-7;/h2-4,10H,5H2,1H3,(H,11,12,13);1H
• InChIKey: NIFYXFTZKJOVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-2-yl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(5-bromopyridin-2-yl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(5-bromopyridin-2-yl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD16622159
• PubChem SID: 164324527
• PubChem CID: 47003368

CALCULATED PROPERTIES

• Acid pKa: 11.826181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8629273
• LogD (pH = 7.4): -0.16118135
• Log P: 0.86494446
• Molar Refractivity: 54.8347 cm^3
• Polarizability: 20.565144 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%