1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine

• ChemBase ID: 117764
• Molecular Formular: C9H15N3O3S
• Molecular Mass: 245.2987
• Monoisotopic Mass: 245.08341236
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCNCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C9H15N3O3S/c1-7-9(8(2)15-11-7)16(13,14)12-5-3-10-4-6-12/h10H,3-6H2,1-2H3
• InChIKey: VJKJAOWJMHUHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperazine
• Synonyms: 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperazine; 3,5-dimethyl-4-(piperazin-1-ylsulfonyl)isoxazole

Database IDs

• MDL Number: MFCD07348583
• PubChem SID: 162102690
• PubChem CID: 7131168

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4754682
• LogD (pH = 7.4): -1.0124129
• Log P: -0.81382275
• Molar Refractivity: 59.9479 cm^3
• Polarizability: 23.400534 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 100°C
• Partition Coefficient: -0.947
• Hydrophobicity(logP): 0.062

Product Information

• Purity: 95%; 95+%