1-(isoquinolin-4-yl)ethan-1-one

• ChemBase ID: 297271
• Molecular Formular: C11H9NO
• Molecular Mass: 171.19526
• Monoisotopic Mass: 171.06841391
• SMILES: CC(=O)c1cncc2c1cccc2
• Canonical SMILES: CC(=O)c1cncc2c1cccc2
• InChI: InChI=1S/C11H9NO/c1-8(13)11-7-12-6-9-4-2-3-5-10(9)11/h2-7H,1H3
• InChIKey: XLJRDBSCZSXFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isoquinolin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(isoquinolin-4-yl)ethanone
• Synonyms: Methyl 4-isoquinolinyl ketone; 1-(4-Isoquinolinyl)ethanone; 4-Acetylisoquinoline; 4-乙酰基异喹啉

Database IDs

• CAS Number: 40570-74-9
• MDL Number: MFCD10699236
• PubChem SID: 180682802
• PubChem CID: 13227324

CALCULATED PROPERTIES

• Acid pKa: 15.440328
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2859001
• LogD (pH = 7.4): 1.3024812
• Log P: 1.3026977
• Molar Refractivity: 50.7541 cm^3
• Polarizability: 20.730602 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C
• Boiling Point: 179°C/22mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%