2-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)ethan-1-amine

• ChemBase ID: 117276
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C11H16N2O2S/c12-7-9-16(14,15)13-8-3-5-10-4-1-2-6-11(10)13/h1-2,4,6H,3,5,7-9,12H2
• InChIKey: AWWRBBQOTUJTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinoline-1-sulfonyl)ethanamine
• Synonyms: [2-(3,4-Dihydroquinolin-1(2H)-ylsulfonyl)ethyl]amine

Database IDs

• MDL Number: MFCD09734713
• PubChem SID: 162102025
• PubChem CID: 16787944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2789376
• LogD (pH = 7.4): -0.6722498
• Log P: 0.40972364
• Molar Refractivity: 63.6221 cm^3
• Polarizability: 25.637676 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.084

Product Information

• Purity: 95+%