quinolin-8-yl acetate

• ChemBase ID: 111632
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: CC(=O)Oc1cccc2c1nccc2
• Canonical SMILES: CC(=O)Oc1cccc2c1nccc2
• InChI: InChI=1S/C11H9NO2/c1-8(13)14-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3
• InChIKey: MZPCTRNDYNHZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-8-yl acetate
• IUPAC Traditional name: 8-acetyloxyquinoline
• Synonyms: 8-ACETOXYQUINOLINE; 8-Quinolinyl acetate; 8-Acetoxyquinoline; 8-乙酸基喹啉

Database IDs

• CAS Number: 2598-29-0; 40245-26-9
• EC Number: 219-999-1
• MDL Number: MFCD00014665
• Beilstein Number: 135053
• PubChem SID: 162096843
• PubChem CID: 75777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7376148
• LogD (pH = 7.4): 1.7381545
• Log P: 1.7381614
• Molar Refractivity: 51.1117 cm^3
• Polarizability: 21.38513 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57°C

Safety Information

• RTECS: VC4376000
• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05220110

MP Biomedicals Rare Chemical collection