2-amino-N-(3-chloro-2-methylphenyl)acetamide hydrochloride

• ChemBase ID: 245001
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: c1(c(NC(=O)CN)cccc1Cl)C.Cl
• Canonical SMILES: Cc1c(NC(=O)CN)cccc1Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c1-6-7(10)3-2-4-8(6)12-9(13)5-11;/h2-4H,5,11H2,1H3,(H,12,13);1H
• InChIKey: AYPRSUGWZQNQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-chloro-2-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-chloro-2-methylphenyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(3-chloro-2-methylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07299574
• PubChem SID: 164300911
• PubChem CID: 16247296

CALCULATED PROPERTIES

• Acid pKa: 13.3857565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.96876186
• LogD (pH = 7.4): 0.72564197
• Log P: 1.4042925
• Molar Refractivity: 54.1267 cm^3
• Polarizability: 20.374275 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 261°C
• Hydrophobicity(logP): 1.07

Product Information

• Purity: 95%
• Salt Data: HCl