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[ CAS No. 3622-30-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3622-30-8
Chemical Structure| 3622-30-8
Chemical Structure| 3622-30-8
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Product Details of [ 3622-30-8 ]

CAS No. :3622-30-8 MDL No. :MFCD00127716
Formula : C7H3Cl2NS Boiling Point : -
Linear Structure Formula :- InChI Key :JJWANONAOYNRME-UHFFFAOYSA-N
M.W : 204.08 Pubchem ID :77177
Synonyms :

Calculated chemistry of [ 3622-30-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.64
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 3.6
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.21
Solubility : 0.0125 mg/ml ; 0.0000614 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.00596 mg/ml ; 0.0000292 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.0127 mg/ml ; 0.0000621 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.47

Safety of [ 3622-30-8 ]

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

Application In Synthesis of [ 3622-30-8 ]

* 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 [ 3622-30-8 ]
  • Downstream synthetic route of [ 3622-30-8 ]

[ 3622-30-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 19952-47-7 ]
  • [ 3622-30-8 ]
YieldReaction ConditionsOperation in experiment
81% With tert.-butylnitrite; copper dichloride In acetonitrile at 20 - 60℃; for 0.5 h; Step B: To a mixture of 4-chlorobenzo[d]thiazol-2-amine (4.78 g, 25.8 mmol) and copper(II) chloride (4.16 g, 31 mmol) in CH3CN (25 mL) was added t-butyl nitrite (4.61 mL, 38.8 mmol) at room temperature. The reaction mixture was heated at 60 °C for 30 min, then the solvent was removed from the mixture. The residue was suspended in water, collected by filtration and dried to give 2,4-dichlorobenzo[d]thiazole. (5.3 g, 81percent). MS m/z 205.9 [M+H]+.
81% With tert.-butylnitrite; copper dichloride In acetonitrile at 60℃; Step B:
To a mixture of 4-chlorobenzo[d]thiazol-2-amine (4.78 g, 25.8 mmol) and copper(II) chloride (4.16 g, 31 mmol) in CH3CN (25 mL) was added t-butyl nitrite (4.61 mL, 38.8 mmol) at room temperature.
The reaction mixture was heated at 60° C. for 30 min, then the solvent was removed from the mixture.
The residue was suspended in water, collected by filtration and dried to give 2,4-dichlorobenzo[d]thiazole. (5.3 g, 81percent). MS m/z 205.9 [M+H]+.
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 55, p. 14622 - 14626
[2] Patent: WO2013/101974, 2013, A1, . Location in patent: Paragraph 00586; 00588
[3] Patent: US9617268, 2017, B2, . Location in patent: Page/Page column 321; 322
[4] Gazzetta Chimica Italiana, 1964, vol. 94, p. 372 - 381
[5] Chemistry and Biodiversity, 2011, vol. 8, # 2, p. 253 - 265
  • 2
  • [ 4947-89-1 ]
  • [ 3622-30-8 ]
Reference: [1] Patent: WO2013/101974, 2013, A1,
[2] Patent: US9617268, 2017, B2,
  • 3
  • [ 95-51-2 ]
  • [ 3622-30-8 ]
Reference: [1] Gazzetta Chimica Italiana, 1964, vol. 94, p. 372 - 381
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