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[ CAS No. 16502-01-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16502-01-5
Chemical Structure| 16502-01-5
Structure of 16502-01-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16502-01-5 ]

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Product Details of [ 16502-01-5 ]

CAS No. :16502-01-5 MDL No. :
Formula : C11H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CFTOTSJVQRFXOF-UHFFFAOYSA-N
M.W : 172.23 Pubchem ID :107838
Synonyms :
Chemical Name :2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole

Calculated chemistry of [ 16502-01-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.27
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.64
TPSA : 27.82 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.754 mg/ml ; 0.00438 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 3.59 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0119 mg/ml ; 0.0000692 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 16502-01-5 ]

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

Application In Synthesis of [ 16502-01-5 ]

* 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 [ 16502-01-5 ]

[ 16502-01-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 39539-66-7 ]
  • [ 16502-01-5 ]
  • [ 1620099-81-1 ]
YieldReaction ConditionsOperation in experiment
69% To the suspension of 1,2,3,4-tetrahydro-beta-carboline (7, 1.2 mmol) in CH2Cl2 (3 ml) at 0C was added slowly an aqueous solution of 4N NaOH (1.2 mol). After 5 min stirring at 0C, appropriate heterocyclic acid chloride (1.2 mmol) was added dropwise. Mixture was stirred for 15 min at 0C and further stirred at rt for 3 h. Completion of the reaction was monitored by TLC. After completion of the reaction, reaction mixture was diluted with CH2Cl2 and was washed with water. Organic layer was separated and dried over anhydrous sodium sulfate. Solvent was evaporated under reduced pressure and crude product was purified by silica gel (100-200)column chromatography using EtOAc: Hexane as mobile phase to get desired 2-heterocyclecarbonyl substituted 1,2,3,4-tetrahydro-beta-carbolines 9a-m in 63-82% yield.
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