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[ CAS No. 139743-08-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 139743-08-1
Chemical Structure| 139743-08-1
Chemical Structure| 139743-08-1
Structure of 139743-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 139743-08-1 ]

CAS No. :139743-08-1 MDL No. :MFCD09880172
Formula : C7H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KFDXMUKYIMSGDC-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :10797172
Synonyms :

Calculated chemistry of [ 139743-08-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.8
TPSA : 92.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.53
Log Po/w (MLOGP) : -0.22
Log Po/w (SILICOS-IT) : -1.19
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 4.35 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (Ali) : -2.25
Solubility : 0.94 mg/ml ; 0.00559 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.24
Solubility : 9.61 mg/ml ; 0.0571 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 139743-08-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 139743-08-1 ]

* 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 [ 139743-08-1 ]
  • Downstream synthetic route of [ 139743-08-1 ]

[ 139743-08-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 139743-08-1 ]
  • [ 97271-97-1 ]
YieldReaction ConditionsOperation in experiment
78% With manganese(IV) oxide In Dichlorodifluoromethane at 20℃; for 23 h; Inert atmosphere 5.1.142
6,7-Didehydro-17-methyl-8'-nitroquinolino[2',3':6,7]morphinan-3,14β-diol hydrochloride (SYK-349)
SYK-349 was prepared from compound 29d according to the procedure used to prepare SYK-27.
Yield, 98percent; a brown amorphous solid.
Mp 255-262 °C (dec). Anal. Calcd for C24H23N3O4·1.5HCl·0.5H2O: C, 59.91; H, 5.34; N, 8.73. Found: C, 60.10; H, 5.42; N, 8.46.
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 19, p. 5810 - 5831
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