1-(ethanesulfonyl)piperazine

• ChemBase ID: 88672
• Molecular Formular: C6H14N2O2S
• Molecular Mass: 178.25256
• Monoisotopic Mass: 178.0775987
• SMILES: N1(S(=O)(=O)CC)CCNCC1
• Canonical SMILES: CCS(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C6H14N2O2S/c1-2-11(9,10)8-5-3-7-4-6-8/h7H,2-6H2,1H3
• InChIKey: BIYGAOBOLDXNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)piperazine
• IUPAC Traditional name: 1-(ethanesulfonyl)piperazine
• Synonyms: 1-(Ethanesulfonyl)piperazine; 1-(Ethylsulphonyl)piperazine 95%; 1-(ethanesulfonyl)piperazine; 1-乙基磺酰哌嗪

Database IDs

• CAS Number: 62937-96-6
• MDL Number: MFCD02093528
• PubChem SID: 162075593; 24883941
• PubChem CID: 415294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.777472
• LogD (pH = 7.4): -1.313804
• Log P: -1.1148286
• Molar Refractivity: 43.4881 cm^3
• Polarizability: 17.934917 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C
• Hydrophobicity(logP): 0.122

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H14N2O2S

DETAILS

Sigma Aldrich - 653306

Packaging
1, 5 g in glass bottle