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[ CAS No. 1986-47-6 ] {[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| 1986-47-6
Chemical Structure| 1986-47-6
Structure of 1986-47-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1986-47-6 ]

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Alternatived Products of [ 1986-47-6 ]

Product Details of [ 1986-47-6 ]

CAS No. :1986-47-6 MDL No. :MFCD00063602
Formula : C9H12ClN Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 169.65 Pubchem ID :-
Synonyms :
SKF 385 hydrochloride;Tranylcypromine (hydrochloride);trans-2-Phenylcyclopropylamine;2-PCPA;Tranylcypromine HCl

Calculated chemistry of [ 1986-47-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.58
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 1.83
Consensus Log Po/w : 1.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.361 mg/ml ; 0.00213 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.57 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.719 mg/ml ; 0.00424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 1986-47-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1986-47-6 ]

* 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 [ 1986-47-6 ]
  • Downstream synthetic route of [ 1986-47-6 ]

[ 1986-47-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 939-90-2 ]
  • [ 1986-47-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 7, p. 1485 - 1493
[2] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 6, p. 2388 - 2399
[3] Angewandte Chemie - International Edition, 2018, vol. 57, # 30, p. 9501 - 9504[4] Angew. Chem., 2018, vol. 130, # 30, p. 9645 - 9648,4
  • 2
  • [ 5861-31-4 ]
  • [ 1986-47-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 7, p. 1485 - 1493
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