N-(4-amino-2-methylphenyl)acetamide hydrate

• ChemBase ID: 29994
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: N(c1c(cc(N)cc1)C)C(=O)C.O
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)N.O
• InChI: InChI=1S/C9H12N2O.H2O/c1-6-5-8(10)3-4-9(6)11-7(2)12;/h3-5H,10H2,1-2H3,(H,11,12);1H2
• InChIKey: HTAZJOKUCWHCEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)acetamide hydrate
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)acetamide hydrate
• Synonyms: N-(4-Amino-2-methyl-phenyl)-acetamide hydrate

Database IDs

• MDL Number: MFCD11506411
• PubChem SID: 160993301
• PubChem CID: 46736366

CALCULATED PROPERTIES

• Acid pKa: 16.499006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.87041444
• LogD (pH = 7.4): 0.8951272
• Log P: 0.8954516
• Molar Refractivity: 50.6626 cm^3
• Polarizability: 18.109587 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false