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[ CAS No. 933717-10-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 933717-10-3
Chemical Structure| 933717-10-3
Chemical Structure| 933717-10-3
Structure of 933717-10-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 933717-10-3 ]

CAS No. :933717-10-3 MDL No. :MFCD08690128
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :DYWWWDIUNPDQLM-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :17981575
Synonyms :

Calculated chemistry of [ 933717-10-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.48
TPSA : 45.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 0.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 4.0 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (Ali) : -0.97
Solubility : 15.7 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.213 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 933717-10-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 933717-10-3 ]

* 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.

  • Upstream synthesis route of [ 933717-10-3 ]
  • Downstream synthetic route of [ 933717-10-3 ]

[ 933717-10-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 271-34-1 ]
  • [ 4885-02-3 ]
  • [ 933717-10-3 ]
YieldReaction ConditionsOperation in experiment
0.333 g With aluminum (III) chloride In nitromethane; 1,2-dichloro-ethane at 0℃; for 1 h; Inert atmosphere To a solution of 1 /-/-pyrrolo[3,2-c]pyridine (0.400 g; 3.386 mmol) in a mixture of 1 ,2- dichloroethane (10 mL) and nitromethane (10 mL) cooled at 0 °C under an argon atmosphere were added dichloro(methoxy)methane (1 .544 mL; 16.92 mmol) and aluminum trichloride ( 1 .500 g; 1 1 .25 mmol) over 1 h. After the addition, the reaction was quenched by addition of water and of a saturated sodium bicarbonate solution. The reaction mixture was extracted with a solution of dichloromethane and ethanol (9/1 , 6x100 mL). The combined organic layers were washed with brine, dried over magnesium sulfate, filtered and concentrated under reduced pressure to yield 0.333 g (67percent) of 1 H-pyrrolo[3,2-c]pyridine-3-carbaldehyde which was used without further purification. ESI/APCI(+): 147 (M+H). ESI/APCI(-): 145 (M-H). 1 H NMR (DMSO- d6) 10.00 (1 H, s); 9.29 (1 H, s); 8.42 ( 1 H, s); 8.35 (1 H, d); 7.53 (1 H, d).
Reference: [1] Patent: WO2013/45516, 2013, A1, . Location in patent: Page/Page column 201
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