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72676-77-8

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Basic Information
CAS No.: 72676-77-8
Name: (1Z)-1-diazonio-7-{[(4-methylphenyl)sulfonyl]amino}hept-1-en-2-olate
Molecular Structure:
Molecular Structure of 72676-77-8 ((1Z)-1-diazonio-7-{[(4-methylphenyl)sulfonyl]amino}hept-1-en-2-olate)
Formula: C14H19N3O3S
Molecular Weight: 309.389
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: A poison by an unspecified route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and Cl−.
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Chemistry

IUPAC Name: (Z)-1-diazonio-7-[(4-methylphenyl)sulfonylamino]hept-1-en-2-olate 
Empirical Formula: C14H19N3O3S
Molecular Weight: 309.384g/mol
Structure of 6-(N-Tosyl)aminocaproic acid diazomethyl ketone (CAS NO.72676-77-8):

XLogP3-AA: 3.8
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 8
Exact Mass: 309.114712
MonoIsotopic Mass: 309.114712
Topological Polar Surface Area: 97.4
Heavy Atom Count: 21
Formal Charge: 0
Complexity: 479 
Classification Code: Drug / Therapeutic Agent 
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=C[N+]#N)[O-]
Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCCCCC/C(=C/[N+]#N)/[O-]
InChI: InChI=1S/C14H19N3O3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-4-2-3-5-13(18)11-16-15/h6-9,11,17H,2-5,10H2,1H3/b13-11-
InChIKey: DFUCISWWAMEOST-QBFSEMIESA-N

Toxicity Data With Reference

1.    

unr-mus LD50:400 mg/kg

     JPMSAE    Journal of Pharmaceutical Sciences. 69 (1980),1451.

Safety Profile

A poison by an unspecified route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx and Cl−.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

  6-(N-Tosyl)aminocaproic acid diazomethyl ketone , its cas register number is 72676-77-8. It also can be called 
 Benzenesulfonamide, N-(7-diazo-6-oxoheptyl)-4-methyl- ; N-(7-Diazo-6-oxoheptyl)-p-toluenesulonamide ; p-Toluenesulfonamide, N-(7-diazo-6-oxoheptyl)- .