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[ CAS No. 1701-57-1 ] {[proInfo.proName]}

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Chemical Structure| 1701-57-1
Chemical Structure| 1701-57-1
Structure of 1701-57-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1701-57-1 ]

CAS No. :1701-57-1 MDL No. :MFCD00272363
Formula : C10H13N Boiling Point : -
Linear Structure Formula :- InChI Key :MZBVNYACSSGXID-UHFFFAOYSA-N
M.W : 147.22 Pubchem ID :576503
Synonyms :

Calculated chemistry of [ 1701-57-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.15
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.22 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.411 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0429 mg/ml ; 0.000291 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1701-57-1 ]

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 [ 1701-57-1 ]

* 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.

  • Downstream synthetic route of [ 1701-57-1 ]

[ 1701-57-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1701-57-1 ]
  • [ 97-08-5 ]
  • [ 847170-59-6 ]
YieldReaction ConditionsOperation in experiment
85% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 16h;Product distribution / selectivity; To 4-chloro-3-nitrobenzenesulfonyl chloride (1.0 g, 3.9 mmol) in dry DCM (10 ml_), was added 2,3,4,5-tetrahydro-1 H-benzo[b]azepine (0.57 g, 3.9 mmol). Diisopropylethylamine (1.3 ml_, 7.8 mmol) was added and the mixture was stirred at ambient temperature for 16 hrs. DCM (20 ml.) and 30 m L of water were added. The DCM layer was separated, washed with brine (20 mL x 2), dried over MgSO4 and evaporated to give 1-(3-nitro-4-chloro-benzenesulfonyl)-2,3,4,5-tetrahydro-1 H- benzo[b]azepine 4-1 as a yellow solid (1.3 g, 85% yield). MS: 367 (M+H)+; tR = 2.98 min (method 1 ).
With triethylamine; In dichloromethane; at 20℃; for 16h;Product distribution / selectivity; 1-(3-Nitro-4-chloro-benzenesulfonylV2.3,4.5-tetrahvdro-1 H-benzoMazepineTo 4-chloro-3-nitrobenzenesulfonyl chloride (2.56 g, 10 mmol ) in dry DCM (20 ml_) was added 2,3,4,5-tetrahydro-1 H-benzo[b]azepine (1.54 g, 10.5 mmol) and triethylamine (3.3 ml_, 25 mmol). The mixture was stirred at ambient temperature for 16 hrs. The mixture was then diluted with 40 ml_ of DCM and 30 ml. of water. The organic layer was separated, washed with brine (2 X 20 ml_), dried over MgSO4, and evaporated to afford 1-(3-nitro-4-chloro-benzenesulfonyl)-2,3,4,5-tetrahydro-1 H- benzo[b]azepine as a yellow solid (3.6 g).
  • 2
  • [ 1701-57-1 ]
  • [ 117738-77-9 ]
  • [ 1092844-15-9 ]
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