2-(4-methanesulfonylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 117345
• Molecular Formular: C7H17N3O2S
• Molecular Mass: 207.29378
• Monoisotopic Mass: 207.1041478
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)C
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C7H17N3O2S/c1-13(11,12)10-6-4-9(3-2-8)5-7-10/h2-8H2,1H3
• InChIKey: DYVOXHLRPHXAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methanesulfonylpiperazin-1-yl)ethanamine
• Synonyms: {2-[4-(Methylsulfonyl)piperazin-1-yl]ethyl}amine; 2-(4-methanesulfonylpiperazin-1-yl)ethan-1-amine

Database IDs

• CAS Number: 1018305-83-3
• MDL Number: MFCD10015996
• PubChem SID: 162102672
• PubChem CID: 43252224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0317025
• LogD (pH = 7.4): -3.9772923
• Log P: -2.0377617
• Molar Refractivity: 51.8602 cm^3
• Polarizability: 21.29424 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10 - 12°C
• Partition Coefficient: -2.393
• Hydrophobicity(logP): -0.41

Product Information

• Purity: 95%; 95+%