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[ CAS No. 113-52-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 113-52-0
Chemical Structure| 113-52-0
Structure of 113-52-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 113-52-0 ]

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Product Details of [ 113-52-0 ]

CAS No. :113-52-0 MDL No. :MFCD00012669
Formula : C19H25ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XZZXIYZZBJDEEP-UHFFFAOYSA-N
M.W : 316.87 Pubchem ID :8228
Synonyms :
Imipramine (hydrochloride);Imipramine HCl;Melipramine
Chemical Name :3-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethylpropan-1-amine hydrochloride

Calculated chemistry of [ 113-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.37
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 100.73
TPSA : 6.48 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.6
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 4.0
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.47
Solubility : 0.00107 mg/ml ; 0.00000337 mol/l
Class : Moderately soluble
Log S (Ali) : -5.5
Solubility : 0.00101 mg/ml ; 0.00000317 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.000238 mg/ml ; 0.000000752 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 113-52-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 113-52-0 ]

* 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 [ 113-52-0 ]

[ 113-52-0 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 113-52-0 ]
  • [ 50-47-5 ]
  • [ 494-19-9 ]
  • [ 796-28-1 ]
  • 2
  • [ 113-52-0 ]
  • [ 50-47-5 ]
  • [ 494-19-9 ]
  • [ 796-28-1 ]
  • [ 303-70-8 ]
  • 3
  • [ 113-52-0 ]
  • [ 494-19-9 ]
  • [ 796-28-1 ]
  • [ 303-70-8 ]
  • [ 6829-98-7 ]
  • 5
  • [ 113-52-0 ]
  • [ 61361-33-9 ]
  • 6
  • [ 113-52-0 ]
  • [ 122-51-0 ]
  • [ 129961-34-8 ]
  • 7
  • pyrocatechol violet [ No CAS ]
  • [ 113-52-0 ]
  • 2-{(3,4-Dihydroxy-phenyl)-[3-hydroxy-4-oxo-cyclohexa-2,5-dien-(E)-ylidene]-methyl}-benzenesulfonic acid; compound with [3-(10,11-dihydro-dibenzo[b,f]azepin-5-yl)-propyl]-dimethyl-amine [ No CAS ]
  • 8
  • [ 113-52-0 ]
  • C38H48N4*2H(1+) [ No CAS ]
  • 9
  • [ 113-52-0 ]
  • [ 68-12-2 ]
  • [ 6487-79-2 ]
  • 10
  • [ 113-52-0 ]
  • [ 494-19-9 ]
  • Dimethyl-propylidene-ammonium [ No CAS ]
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