1-(1,2,3,4-tetrahydroquinolin-8-yl)ethan-1-one

• ChemBase ID: 56001
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: c1(c2NCCCc2ccc1)C(=O)C
• Canonical SMILES: CC(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C11H13NO/c1-8(13)10-6-2-4-9-5-3-7-12-11(9)10/h2,4,6,12H,3,5,7H2,1H3
• InChIKey: JFEUTBAHESADDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2,3,4-tetrahydroquinolin-8-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2,3,4-tetrahydroquinolin-8-yl)ethanone
• Synonyms: 1-(1,2,3,4-Tetrahydroquinolin-8-yl)ethanone

Database IDs

• CAS Number: 890093-80-8
• MDL Number: MFCD06809679
• PubChem SID: 162060764
• PubChem CID: 4913119

CALCULATED PROPERTIES

• Acid pKa: 16.248829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.136396
• LogD (pH = 7.4): 2.1381068
• Log P: 2.1381285
• Molar Refractivity: 54.5652 cm^3
• Polarizability: 19.921995 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false