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[ CAS No. 636-99-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 636-99-7
Chemical Structure| 636-99-7
Structure of 636-99-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 636-99-7 ]

CAS No. :636-99-7 MDL No. :MFCD00040592
Formula : C6H8ClN3O2 Boiling Point : No data available
Linear Structure Formula :H2NNHC6H4NO2·HCl InChI Key :ZWWXDCOPVYATOQ-UHFFFAOYSA-N
M.W : 189.60 Pubchem ID :5463401
Synonyms :
Chemical Name :(4-Nitrophenyl)hydrazine hydrochloride

Calculated chemistry of [ 636-99-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.44
TPSA : 83.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : -1.4
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.429 mg/ml ; 0.00226 mol/l
Class : Soluble
Log S (Ali) : -3.61
Solubility : 0.047 mg/ml ; 0.000248 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.21 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 636-99-7 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 UN#:1325
Hazard Statements:H302+H312+H332-H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 636-99-7 ]

* 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 [ 636-99-7 ]

[ 636-99-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 636-99-7 ]
  • [ 1218-69-5 ]
  • [ 201530-40-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In ethanol; EXAMPLE 4 3,5-Bis(2-hydroxyphenyl)-1-(4-nitrophenyl)-1H-[1,2,4]triazole 1.0 g of <strong>[1218-69-5]2-(2-hydroxyphenyl)benz[e][1,3]oxazin-4-one</strong>, 0.5 ml of triethylamine and 0.7 g of 4-nitrophenylhydrazine hydrochloride are boiled under reflux for 1 h in 10 ml of ethanol. On cooling, the product precipitates in crystalline form. It is filtered off and washed with ethanol. After drying, 3,5-bis(2-hydroxyphenyl)-1-(4-nitrophenyl)-1H-[1,2,4]triazole remains as colorless crystals of m.p. 180-183 C.
  • 2
  • [ 636-99-7 ]
  • [ 60100-09-6 ]
  • [ 6219-55-2 ]
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