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[ CAS No. 76958-07-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 76958-07-1
Chemical Structure| 76958-07-1
Chemical Structure| 76958-07-1
Structure of 76958-07-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76958-07-1 ]

CAS No. :76958-07-1 MDL No. :MFCD07643211
Formula : C7H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BGIZUCQONQQINR-UHFFFAOYSA-N
M.W : 171.58 Pubchem ID :6484116
Synonyms :

Calculated chemistry of [ 76958-07-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.92
TPSA : 44.48 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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.739 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.01 mg/ml ; 0.00591 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.68 mg/ml ; 0.00396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 76958-07-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 76958-07-1 ]

* 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 [ 76958-07-1 ]

[ 76958-07-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7748-57-4 ]
  • [ 76958-07-1 ]
  • 2
  • [ 76958-07-1 ]
  • [ 1147550-11-5 ]
  • [ 98-88-4 ]
  • N-[(6-chloro-1,3-benzodioxol-5-yl)carbamothioyl]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
5.5 g [00378] N-[(6-chloro-1 ,3-benzodioxol-5-yl)carbamothioyl]benzamideImage available on "Original document"[00379] To 1 .88g ( 0.025 mol) of anhydrous ammonium thiocyanate in 40 ml acetone was added dropwise 3.2 g (0.023 mol) of benzoyl chloride. The resulting mixture was heated to reflux. Heating was removed and a solution of 3.8g (0.022 mol) of the amine in 15 ml dry acetone was added at a rate to maintain the mixture at boiling. After an additional 15 minutes reflux the reaction was cooled and the precipitate was filtered off. The precipitate was washed with acetone and dried to yield 5.5 g of the product.
  • 3
  • [ 14268-66-7 ]
  • [ 76958-07-1 ]
YieldReaction ConditionsOperation in experiment
2.3 g With N-chloro-succinimide; In acetonitrile; for 1.0h;Reflux; [00324] To a solution of 7 g (0.051 mol) of the commercially available 1 ,3-benzodioxol-5- amine in 80 mL of acetonitrile was added 7.16 g (0.054 mol) N-chlorosuccinimide. The mixture was refluxed for 1 hour. After cooling, the precipitate was filtered, washed with water and dried to yield 2.3 g of product. NMR 400 MHz, DMSO-d6: 6.81 (s, 1 )), 6.46 (s, 1 ), 5.87 (s, 2)
  • 4
  • [ 76958-07-1 ]
  • 1-(6-chloro-1,3-benzodioxol-5-yl)thiourea [ No CAS ]
  • 5
  • [ 76958-07-1 ]
  • 5-chloro[1,3]dioxolo[4,5-g][1,3]benzothiazol-7-amine [ No CAS ]
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