1-(ethanesulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine

• ChemBase ID: 118376
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1c2cc(N)ccc2CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCc2c1cc(N)cc2
• InChI: InChI=1S/C11H16N2O2S/c1-2-16(14,15)13-7-3-4-9-5-6-10(12)8-11(9)13/h5-6,8H,2-4,7,12H2,1H3
• InChIKey: WGHRGTCIVZHSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine
• IUPAC Traditional name: 1-(ethanesulfonyl)-3,4-dihydro-2H-quinolin-7-amine
• Synonyms: 1-(ethylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-amine

Database IDs

• MDL Number: MFCD09261820
• PubChem SID: 162099107
• PubChem CID: 16642545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7128581
• LogD (pH = 7.4): 0.7343089
• Log P: 0.73458946
• Molar Refractivity: 65.1213 cm^3
• Polarizability: 25.258715 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.878

Product Information

• Purity: 95+%