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[ CAS No. 244-63-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 244-63-3
Chemical Structure| 244-63-3
Structure of 244-63-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 244-63-3 ]

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Product Details of [ 244-63-3 ]

CAS No. :244-63-3 MDL No. :MFCD00004956
Formula : C11H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AIFRHYZBTHREPW-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :64961
Synonyms :
Norharman; β-Carboline
Chemical Name :9H-Pyrido[3,4-b]indole

Calculated chemistry of [ 244-63-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.6
TPSA : 28.68 ?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 : Yes
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 3.17
Log Po/w (WLOGP) : 2.72
Log Po/w (MLOGP) : 1.62
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.62
Solubility : 0.0404 mg/ml ; 0.00024 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.0606 mg/ml ; 0.000361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00443 mg/ml ; 0.0000264 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 244-63-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 244-63-3 ]

* 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 [ 244-63-3 ]

[ 244-63-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 244-63-3 ]
  • [ 15441-06-2 ]
  • methyl 3-(9-(pyrido[3,4-b]indolyl))propionate [ No CAS ]
  • 2
  • [ 244-63-3 ]
  • [ 158690-56-3 ]
  • tert-butyl N-(2-(9H-pyrido[3,4-b]indole-9-yl)ethyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% compound 1 (0.50 g, 2 . 98 mmol) and 60% NaH (0.24 g, 5 . 96 mmol) is placed in a round-bottom flask, then 10 mLDMF dissolved, 45 C stirring 2 h after, then the compound 2 (2.81 g, 8 . 94 mmol) is added in the reaction solution, stirring at the room temperature 16 h, TLC detection raw material the basic reaction is complete. Water, extracted with ethyl acetate 3 times, the organic layer by magnesium sulfate drying, the crude product is concentrated after silica gel column chromatography (CH2 Cl2 : CH3 OH=30:1) purification gets yellow solid compound 3 (0.74 g, yield 77%).
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