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[ CAS No. 10199-89-0 ] {[proInfo.proName]}

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Chemical Structure| 10199-89-0
Chemical Structure| 10199-89-0
Structure of 10199-89-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10199-89-0 ]

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Product Details of [ 10199-89-0 ]

CAS No. :10199-89-0 MDL No. :MFCD00005808
Formula : C6H2ClN3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IGHBXJSNZCFXNK-UHFFFAOYSA-N
M.W : 199.55 Pubchem ID :25043
Synonyms :
NBD chloride
Chemical Name :4-Chloro-7-nitrobenzofurazan

Calculated chemistry of [ 10199-89-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.64
TPSA : 84.74 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : -0.09
Consensus Log Po/w : 1.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.562 mg/ml ; 0.00282 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.19 mg/ml ; 0.00095 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.57 mg/ml ; 0.00286 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 10199-89-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10199-89-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 10199-89-0 ]

[ 10199-89-0 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 463-71-8 ]
  • [ 10199-89-0 ]
  • [ 17417-09-3 ]
  • [ 39835-09-1 ]
  • [ 57381-56-3 ]
  • 5-Nitro-2-(trifluoromethylthio)benzonitrile [ No CAS ]
  • 2
  • [ 29390-67-8 ]
  • [ 10199-89-0 ]
  • C48H72N4O37 [ No CAS ]
  • 3
  • [ 67107-87-3 ]
  • [ 10199-89-0 ]
  • [ 874894-55-0 ]
  • 4
  • [ 90-41-5 ]
  • [ 10199-89-0 ]
  • [ 413611-93-5 ]
YieldReaction ConditionsOperation in experiment
90% With tertiary amine; In acetonitrile; for 16.0h;Reflux; Inert atmosphere; General procedure: To a solution of 4-chloro-7-nitrobenzofurazan (NBD-Cl, 2; 1 eq.) in acetonitrile (0.1 M) was added the requisite amine (1.1 eq.) followed by triethylamine (2 eq.) The reaction mixture was then stirred at reflux under an inert atmosphere (N2) for 16 h. The solvent was removed in vacuo, then the residue was re-dissolved in EtOAc, washed with 1 M HCl, water, brine, dried (Na2SO4), filtered and concentrated. The crude material was purified over silica gel, eluting with a gradient of EtOAc in Hexanes.
90% With triethylamine; In acetonitrile; for 16.0h;Reflux; Inert atmosphere; General procedure: To a solution of 4-chloro-7-nitrobenzoliirazan (NBD-Cl, 2; 1 eq.) in acetonitrile (0.1 M) was added the requisite amine (1.1 eq.) followed by triethylamine (2 eq.). The reaction mixture was then stirred at reflux under an inert atmosphere (N2) for 16 h. The solyent was remoyed in yacuo, then the residue was re-dissolyed in EtOAc, washed with 1 M HC1, water, brine, dried (Na2 S04), fltered and concentrated. The crude material was purifed oyer silica gel, eluting with a gradient ofEtOAc in Hexanes.
  • 5
  • [ 10199-89-0 ]
  • [ 137215-27-1 ]
  • [ 1558669-86-5 ]
YieldReaction ConditionsOperation in experiment
86% With triethylamine; In ethanol; at 20℃; NBD-Cl (0.24 g, 1.2 mmol) was added to a solution of7-mercapto-4-methylcoumarin (0.23 g, 1.2 mmol) and triethylamine (0.36 g, 3.6 mmol) in ethanol(50 mL). The reaction mixture was stirred at room temperature for overnight,and the resulting yellow precipitates were filtered and washed with ethanol. The crude product was dried undervacuum to afford compound 2 (86%yield) as a yellow powder; mp: 298 C. 1H NMR (600 MHz, DMSO-d6) delta 8.50 (d, J = 7.9 Hz, 1H), 7.97 (d, J= 8.2 Hz, 1H), 7.80 (d, J = 1.8 Hz,1H), 7.68 (dd, J = 8.2, 1.8 Hz, 1H),7.19 (d, J = 7.9 Hz, 1H), 6.55 (d, J = 1.3 Hz, 1H), 2.49 (d, J = 1.3 Hz, 3H); 13C NMR (150 MHz,DMSO-d6) delta 159.5, 153.9, 153.1, 149.4, 143.4, 137.7, 134.2, 132.8,131.7, 129.9, 127.7, 126.5, 122.2, 121.6, 116.2, 18.5; HRMS: (EI+); m/z calcdfor C16H9N3O5S [M]+:355.0263,found 355.0263.
  • 6
  • [ 10199-89-0 ]
  • [ 117976-90-6 ]
  • C24H22N6O6S [ No CAS ]
  • 7
  • [ 57184-23-3 ]
  • [ 10199-89-0 ]
  • 4-[4-(cyclohexylmethyl)piperazin-1-yl]-7-nitro-2,1,3-benzoxadiazole [ No CAS ]
  • 8
  • [ 13108-19-5 ]
  • [ 10199-89-0 ]
  • 10-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)decanoic acid [ No CAS ]
  • 9
  • [ 39987-25-2 ]
  • [ 10199-89-0 ]
  • dimethyl 2,2'-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)azanediyl)diacetate [ No CAS ]
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