2-amino-N-(2-chloro-4-methylphenyl)acetamide hydrochloride

• ChemBase ID: 265544
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: N(c1c(cc(cc1)C)Cl)C(=O)CN.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1Cl)C.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c1-6-2-3-8(7(10)4-6)12-9(13)5-11;/h2-4H,5,11H2,1H3,(H,12,13);1H
• InChIKey: UCCLBRVKVGKBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-chloro-4-methylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(2-chloro-4-methylphenyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(2-chloro-4-methylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD14705785
• PubChem SID: 164321454
• PubChem CID: 47002444

CALCULATED PROPERTIES

• Acid pKa: 12.4132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9687388
• LogD (pH = 7.4): 0.7256209
• Log P: 1.4042925
• Molar Refractivity: 54.1267 cm^3
• Polarizability: 20.386229 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%