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[ CAS No. 133550-30-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 133550-30-8
Chemical Structure| 133550-30-8
Structure of 133550-30-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133550-30-8 ]

CAS No. :133550-30-8 MDL No. :MFCD00209833
Formula : C17H14N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 294.30 Pubchem ID :-
Synonyms :
Tyrphostin AG490;Tyrphostin B42;Zinc02557947

Calculated chemistry of [ 133550-30-8 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 82.24
TPSA : 93.35 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.163 mg/ml ; 0.000554 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0286 mg/ml ; 0.0000972 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0135 mg/ml ; 0.0000459 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.49

Safety of [ 133550-30-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 UN#:3439
Hazard Statements:H301-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 133550-30-8 ]

* 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 [ 133550-30-8 ]
  • Downstream synthetic route of [ 133550-30-8 ]

[ 133550-30-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 10412-93-8 ]
  • [ 139-85-5 ]
  • [ 133550-30-8 ]
YieldReaction ConditionsOperation in experiment
36% for 3 h; Heating / reflux EXAMPLE 1; General Methodfor Synthesis of Compounds; N- (Phenylalkyl) cinnamides were prepared by the following general procedure. Benzylamine (3. 0g, 28 mmol) and ethyl cyanoacetate (4. 7 g, 42 mmol) in acetonitrile (20 mL) was stirred and reflux for 4 hr. Benzylamine in this general procedure can be replaced by any other substituents depicted as R3 above. The solvent was removed in vacuo to give an oil which solidified upon standing. Precipitation (EtOAc) resulted in 3.28g (68percent) of an off-white powder corresponding to N-benzylcyanoacetamide as an intermediate. A mixture of N- benzylcyanomethylamide (1.3, 7.5 mmol), 3,4-dihydroxybenzaldehyde (1.1 g, 8.2 mmol), and piperidine (catalytic, 5 drops) was stirred at reflux for 3 hr. Flash chromatography (EtOAc) followed by two recrystalizations (H20/EtOH) yielded product as a white powder 0.8g (36percent).
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1896 - 1907
[2] Journal of Medicinal Chemistry, 1999, vol. 42, # 17, p. 3412 - 3420
[3] Patent: WO2005/58829, 2005, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 100-46-9 ]
  • [ 133550-30-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1896 - 1907
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