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[ CAS No. 33334-08-6 ] {[proInfo.proName]}

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Chemical Structure| 33334-08-6
Chemical Structure| 33334-08-6
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Product Details of [ 33334-08-6 ]

CAS No. :33334-08-6 MDL No. :MFCD09910195
Formula : C7H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZWUUZXDACSQYMI-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :11768620
Synonyms :

Calculated chemistry of [ 33334-08-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.88
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 0.31
Consensus Log Po/w : 1.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.704 mg/ml ; 0.00529 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.25 mg/ml ; 0.00937 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 2.71 mg/ml ; 0.0203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 33334-08-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33334-08-6 ]

* 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.

  • Upstream synthesis route of [ 33334-08-6 ]
  • Downstream synthetic route of [ 33334-08-6 ]

[ 33334-08-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 271-44-3 ]
  • [ 33334-08-6 ]
YieldReaction ConditionsOperation in experiment
47% With sodium hydroxide; hydroxylamine-O-sulfonic acid In ethanol; water; ethyl acetate REFERENCE EXAMPLE 12
Synthesis of 1-aminoindazole
To a solution of 2.2 g(55 mmol) of sodium hydroxide in 30 ml of water was added 1.33 g(10 mmol) of 1H-indazole and ethanol was slowly added at 50° C. until the reaction mixture was dissolved thoroughly.
The resulting mixture was heated to 55° C. and 2.83 g(25 mmol) of hydroxylamine-O-sulfonic acid was slowly added over 30 min with vigorous stirring followed by further stirring for 30 min.
After completion of reaction, the resulting precipitate was filtered off, and the filtrate was extracted with dichloromethane(30 ml*2), dried over anhydrous magnesium sulfate and concetrated under the reduced pressure.
The concentrate was chromatographed over silica gel using 10percent ethyl acetate/dichloromethane as an eluent.
The fractions containing the desired product were concentrated under the reduced pressure and crystallized from benzene/petroleum ether to give 0.63 g of the desired compound(47percent).
m.p. =104°~106° C.
NMR (DMSO-d6, δ) 5.41 (s, 2H, NH2), 6.85~7.95 (m, 4H) 8.05 (s,1H)
Reference: [1] Patent: US5336673, 1994, A,
  • 2
  • [ 271-44-3 ]
  • [ 33334-11-1 ]
  • [ 33334-08-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 2, p. 570 - 581
[2] Journal of Medicinal Chemistry, 2008, vol. 51, # 12, p. 3599 - 3608
  • 3
  • [ 71-36-3 ]
  • [ 33334-08-6 ]
Reference: [1] Patent: US2004/121316, 2004, A1,
[2] Patent: US2004/121316, 2004, A1,
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