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

• ChemBase ID: 120841
• Molecular Formular: C13H18N2O6S
• Molecular Mass: 330.35682
• Monoisotopic Mass: 330.08855731
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C11H16N2O2S.C2H2O4/c12-7-9-16(14,15)13-8-3-5-10-4-1-2-6-11(10)13;3-1(4)2(5)6/h1-2,4,6H,3,5,7-9,12H2;(H,3,4)(H,5,6)
• InChIKey: GSCQXFQEAWWOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(3,4-dihydro-2H-quinoline-1-sulfonyl)ethanamine; oxalic acid
• Synonyms: 2-((3,4-dihydroquinolin-1(2H)-yl)sulfonyl)ethanamine oxalate

Database IDs

• PubChem SID: 162215194
• PubChem CID: 56761312

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2