N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233178
• Molecular Formular: C9H11Cl3N2O
• Molecular Mass: 269.55544
• Monoisotopic Mass: 267.99369602
• SMILES: c1(cc(NC(=O)CNC)ccc1Cl)Cl.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C9H10Cl2N2O.ClH/c1-12-5-9(14)13-6-2-3-7(10)8(11)4-6;/h2-4,12H,5H2,1H3,(H,13,14);1H
• InChIKey: NJBFMQYWLBEXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(3,4-dichlorophenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• CAS Number: 22010-09-9
• MDL Number: MFCD07286584
• PubChem SID: 164289088
• PubChem CID: 16243502

CALCULATED PROPERTIES

• Acid pKa: 13.234929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8500771
• LogD (pH = 7.4): 0.8345898
• Log P: 1.9274961
• Molar Refractivity: 58.6649 cm^3
• Polarizability: 22.391893 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.245

Product Information

• Purity: 95%
• Salt Data: HCl