1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 258818
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(c2c(CCC1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C11H13NO/c1-9(13)12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7H,4,6,8H2,1H3
• InChIKey: RRWLNRQGJSQRAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01195305
• PubChem SID: 164314728
• PubChem CID: 347850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5594795
• LogD (pH = 7.4): 1.5594795
• Log P: 1.5594795
• Molar Refractivity: 51.9475 cm^3
• Polarizability: 20.001945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.771

Product Information

• Purity: 95%