N-(2,6-dichlorophenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 234094
• Molecular Formular: C9H11Cl3N2O
• Molecular Mass: 269.55544
• Monoisotopic Mass: 267.99369602
• SMILES: c1(NC(=O)CNC)c(Cl)cccc1Cl.Cl
• Canonical SMILES: CNCC(=O)Nc1c(Cl)cccc1Cl.Cl
• InChI: InChI=1S/C9H10Cl2N2O.ClH/c1-12-5-8(14)13-9-6(10)3-2-4-7(9)11;/h2-4,12H,5H2,1H3,(H,13,14);1H
• InChIKey: DUJXVKBXPDFXRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,6-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(2,6-dichlorophenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• CAS Number: 73623-37-7
• MDL Number: MFCD07287068
• PubChem SID: 164290004
• PubChem CID: 16243440

CALCULATED PROPERTIES

• Acid pKa: 11.37513
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8004678
• LogD (pH = 7.4): 0.90092474
• Log P: 1.9274961
• Molar Refractivity: 58.6649 cm^3
• Polarizability: 22.391565 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 125°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%
• Salt Data: HCl