5-acetyl-2-aminobenzonitrile

• ChemBase ID: 159084
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1c(c(cc(c1)C(=O)C)C#N)N
• Canonical SMILES: N#Cc1cc(ccc1N)C(=O)C
• InChI: InChI=1S/C9H8N2O/c1-6(12)7-2-3-9(11)8(4-7)5-10/h2-4H,11H2,1H3
• InChIKey: SJXQSPLLUXAJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-aminobenzonitrile
• IUPAC Traditional name: 5-acetyl-2-aminobenzonitrile
• Synonyms: 4'-Amino-3'-cyanoacetophenone; 5-Acetyl-2-amino-benzonitrile; 5-Acetyl-anthranilonitrile; 5-Acetyl-2-aminobenzonitrile

Database IDs

• CAS Number: 33720-71-7
• MDL Number: MFCD18379155
• PubChem SID: 162253219
• PubChem CID: 10866627

CALCULATED PROPERTIES

• Acid pKa: 16.418358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55804616
• LogD (pH = 7.4): 0.5580633
• Log P: 0.55806357
• Molar Refractivity: 46.8828 cm^3
• Polarizability: 17.032627 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Solid
• Melting Point: 159-161°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - A168115

Cimaterol intermediate.