N-(4-cyano-3-methylisoquinolin-1-yl)acetamide

• ChemBase ID: 158872
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1cccc2c1c(c(nc2NC(=O)C)C)C#N
• Canonical SMILES: N#Cc1c(C)nc(c2c1cccc2)NC(=O)C
• InChI: InChI=1S/C13H11N3O/c1-8-12(7-14)10-5-3-4-6-11(10)13(15-8)16-9(2)17/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: SRNACQXBALMDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-3-methylisoquinolin-1-yl)acetamide
• IUPAC Traditional name: N-(4-cyano-3-methylisoquinolin-1-yl)acetamide
• Synonyms: 1-Acetamido-3-methyl-4-cyanosoquinoline; N-(4-Cyano-3-methyl-1-isoquinolinyl)acetamide; 1-Acetamido-4-cyano-3-methylisoquinoline

Database IDs

• CAS Number: 179985-52-5
• PubChem SID: 162253007
• PubChem CID: 3691181

CALCULATED PROPERTIES

• Acid pKa: 11.9524355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5646211
• LogD (pH = 7.4): 1.564672
• Log P: 1.5646844
• Molar Refractivity: 65.8409 cm^3
• Polarizability: 25.427382 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pink Solid
• Melting Point: 200-202°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A150525

A selective inhibitor of cyclic AMP-dependent protein kinase (PKA).

REFERENCES

• Lu, X.Z., Biol. Chem. Hoppe-Seyler, 377, 373 (1996)