2-(piperazine-1-sulfonyl)ethan-1-amine; oxalic acid

• ChemBase ID: 34415
• Molecular Formular: C8H17N3O6S
• Molecular Mass: 283.30208
• Monoisotopic Mass: 283.08380628
• SMILES: S(=O)(=O)(N1CCNCC1)CCN.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCCS(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C6H15N3O2S.C2H2O4/c7-1-6-12(10,11)9-4-2-8-3-5-9;3-1(4)2(5)6/h8H,1-7H2;(H,3,4)(H,5,6)
• InChIKey: WZBFTYIGONMQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazine-1-sulfonyl)ethan-1-amine; oxalic acid
• IUPAC Traditional name: 2-(piperazine-1-sulfonyl)ethanamine; oxalic acid
• Synonyms: 2-(Piperazin-1-ylsulfonyl)ethanamine oxalate

Database IDs

• MDL Number: MFCD12027067
• PubChem SID: 160997722
• PubChem CID: 46736944

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.620135
• LogD (pH = 7.4): -3.549921
• Log P: -2.2686203
• Molar Refractivity: 46.6893 cm^3
• Polarizability: 19.464231 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false