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[ CAS No. 5784-74-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5784-74-7
Chemical Structure| 5784-74-7
Chemical Structure| 5784-74-7
Structure of 5784-74-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5784-74-7 ]

CAS No. :5784-74-7 MDL No. :MFCD00694774
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HMYJLVDKPJHJCF-UHFFFAOYSA-N
M.W : 207.27 Pubchem ID :10302
Synonyms :
N-Norcarnegine;(±)-Salsolidine
Chemical Name :6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

Calculated chemistry of [ 5784-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.57
TPSA : 30.49 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.945 mg/ml ; 0.00456 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.47 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0416 mg/ml ; 0.000201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 5784-74-7 ]

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 [ 5784-74-7 ]

* 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 [ 5784-74-7 ]

[ 5784-74-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5784-74-7 ]
  • [ 170031-43-3 ]
  • [ 245084-19-9 ]
YieldReaction ConditionsOperation in experiment
30% With triethylamine In benzene at 70℃;
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Chemical Structure| 63283-42-1

A542050[ 63283-42-1 ]

6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Reason: Free-Salt