4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

• ChemBase ID: 114650
• Molecular Formular: C9H15N3O3S
• Molecular Mass: 245.2987
• Monoisotopic Mass: 245.08341236
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCOCC1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C9H15N3O3S/c1-7-9(8(2)11-10-7)16(13,14)12-3-5-15-6-4-12/h3-6H2,1-2H3,(H,10,11)
• InChIKey: IBUIILNAJLHSRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
• IUPAC Traditional name: 4-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)morpholine
• Synonyms: 4-(3,5-Dimethyl-1H-pyrazole-4-sulfonyl)-morpholine; 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

Database IDs

• CAS Number: 80466-86-0
• MDL Number: MFCD06496380
• PubChem SID: 162101281
• PubChem CID: 3245583

CALCULATED PROPERTIES

• Acid pKa: 10.978482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55693877
• LogD (pH = 7.4): -0.5568704
• Log P: -0.55675626
• Molar Refractivity: 60.5124 cm^3
• Polarizability: 23.391651 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Partition Coefficient: -0.672
• Hydrophobicity(logP): 0.32

Product Information

• Purity: 95%; 95+%