N,N-bis(2-chloroethyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 106766
• Molecular Formular: C11H15Cl2NO2S
• Molecular Mass: 296.2133
• Monoisotopic Mass: 295.02005509
• SMILES: Cc1ccc(cc1)S(=O)(=O)N(CCCl)CCCl
• Canonical SMILES: ClCCN(S(=O)(=O)c1ccc(cc1)C)CCCl
• InChI: InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
• InChIKey: PTVBBIMKLOMGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(2-chloroethyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide
• Synonyms: N-N-bis(β-CHLOROETHYL)-p-TOLUENESULFONAMIDE; N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide; NSC 49364; N,N-Bis(2-chloroethyl)-p-toluenesulfonamide, Technical Grade 90%; N,N-Bis(2-chloroethyl)-p-toluenesulfonamide; N,N-Bis(2-chloroethyl)-4-methylbenzenesulfonamide; N,N-对(2-氯乙基)-p-甲苯磺酰甲胺

Database IDs

• CAS Number: 42137-88-2
• EC Number: 255-677-7
• MDL Number: MFCD00018944
• Beilstein Number: 2134258
• PubChem SID: 162087227
• PubChem CID: 96039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8690298
• LogD (pH = 7.4): 2.8690298
• Log P: 2.8690298
• Molar Refractivity: 71.7371 cm^3
• Polarizability: 28.451939 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 44-47°C; 45-47°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; tech. 90%

DETAILS

MP Biomedicals - 05201357

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - B419010

An intermediate used in the process for preparation of Cetirizine (C281100).

REFERENCES

• Queener, S., et al.: J. Med. Chem., 83, 4739 (1995)
• Cushion, M., et al.: Antimicrob. Agents Chemother., 41, 379 (1995)
• Athri, P., et al.: Bioorg. Med. Chem., 14, 3144 (20060,