N-(isoquinolin-5-yl)acetamide

• ChemBase ID: 290323
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: CC(=O)Nc1cccc2c1ccnc2
• Canonical SMILES: CC(=O)Nc1cccc2c1ccnc2
• InChI: InChI=1S/C11H10N2O/c1-8(14)13-11-4-2-3-9-7-12-6-5-10(9)11/h2-7H,1H3,(H,13,14)
• InChIKey: FZICVXWYDXOFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-yl)acetamide
• IUPAC Traditional name: N-(isoquinolin-5-yl)acetamide
• Synonyms: N-(Isoquinolin-5-yl)acetamide

Database IDs

• CAS Number: 27461-33-2
• PubChem SID: 180675854
• PubChem CID: 3748198

CALCULATED PROPERTIES

• Acid pKa: 13.616864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92094934
• LogD (pH = 7.4): 0.98191
• Log P: 0.9827605
• Molar Refractivity: 55.2143 cm^3
• Polarizability: 21.843557 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%