2-[(3-methylpiperidin-1-yl)sulfonyl]ethan-1-amine; oxalic acid

• ChemBase ID: 18810
• Molecular Formular: C10H20N2O6S
• Molecular Mass: 296.3406
• Monoisotopic Mass: 296.10420737
• SMILES: S(=O)(=O)(N1CC(CCC1)C)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCCC(C1)C
• InChI: InChI=1S/C8H18N2O2S.C2H2O4/c1-8-3-2-5-10(7-8)13(11,12)6-4-9;3-1(4)2(5)6/h8H,2-7,9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: VIZZGXVRLOUGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylpiperidin-1-yl)sulfonyl]ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(3-methylpiperidin-1-ylsulfonyl)ethanamine; oxalic acid
• Synonyms: 2-(3-Methyl-piperidine-1-sulfonyl)-ethylamine oxalate

Database IDs

• MDL Number: MFCD08688354
• PubChem SID: 160982117
• PubChem CID: 45075189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2062268
• LogD (pH = 7.4): -1.5996794
• Log P: -0.517353
• Molar Refractivity: 52.5475 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false