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[ CAS No. 95-81-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 95-81-8
Chemical Structure| 95-81-8
Chemical Structure| 95-81-8
Structure of 95-81-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 95-81-8 ]

CAS No. :95-81-8 MDL No. :MFCD00007674
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :HPSCXFOQUFPEPE-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :66770
Synonyms :

Calculated chemistry of [ 95-81-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.82
TPSA : 26.02 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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.23
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.219 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (Ali) : -2.73
Solubility : 0.262 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.137 mg/ml ; 0.000966 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 95-81-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P311 UN#:2239
Hazard Statements:H302-H312-H315-H319-H331-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 95-81-8 ]

* 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 [ 95-81-8 ]
  • Downstream synthetic route of [ 95-81-8 ]

[ 95-81-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 95-81-8 ]
  • [ 127-17-3 ]
  • [ 18474-59-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2005, vol. 48, # 14, p. 4511 - 4525
  • 2
  • [ 75-15-0 ]
  • [ 95-81-8 ]
  • [ 21303-50-4 ]
YieldReaction ConditionsOperation in experiment
27% With potassium carbonate In N,N-dimethyl-formamide at 20 - 150℃; for 16 h; 5-Methyl-2-mercapto benzothiazole (10): To a suspension of 2-chloro-5 -methyl aniline (9, 1.00 g, 7.06 mmol) and K2CO3 (2.80 g, 28.2 mmol) in DMF (20 mL) was added CS2 (0.50 mL, 8.50 mmol) under N2 at room temperature. The reaction mixture was heated at 150 0C for 16 h. After cooling, the reaction mixture was diluted with water (30 mL) and acidified with IN HCl. The precipitate was collected by filtration, washed with water, and dried over P2O5 under vacuum to yield compound 10 (0.35 g, 27percent).
Reference: [1] Patent: WO2006/122156, 2006, A2, . Location in patent: Page/Page column 126
  • 3
  • [ 89-60-1 ]
  • [ 95-81-8 ]
Reference: [1] Chemische Berichte, 1885, vol. 18, p. 2603
[2] Chemische Berichte, 1885, vol. 18, p. 2603
[3] Chemische Berichte, 1886, vol. 19, p. 2443[4] Chemische Berichte, 1887, vol. 20, p. 199
[5] Chemische Berichte, 1874, vol. 7, p. 797
[6] Journal of the American Chemical Society, 1933, vol. 55, p. 1212,1215
[7] Helvetica Chimica Acta, 1938, vol. 21, p. 1240,1247
[8] Journal of Applied Chemistry, 1957, vol. 7, p. 440,443
[9] Chemische Berichte, 1916, vol. 49, p. 2507
[10] Bulletin de la Societe Chimique de France, 1966, p. 1848 - 1858
[11] Chemische Berichte, 1979, vol. 112, p. 3490 - 3514
[12] Patent: US2007/27178, 2007, A1, . Location in patent: Page/Page column 22
[13] Patent: US2012/108583, 2012, A1, . Location in patent: Page/Page column 30
[14] European Journal of Organic Chemistry, 2018, vol. 2018, # 26, p. 3416 - 3425
[15] ChemCatChem, 2018, vol. 10, # 20, p. 4569 - 4577
  • 4
  • [ 1228378-19-5 ]
  • [ 1228378-53-7 ]
  • [ 95-81-8 ]
  • [ 83490-71-5 ]
Reference: [1] Journal of the American Chemical Society, 2010, vol. 132, # 21, p. 7266 - 7267
  • 5
  • [ 6819-41-6 ]
  • [ 89-60-1 ]
  • [ 95-81-8 ]
Reference: [1] Journal of the American Chemical Society, 1931, vol. 53, p. 2357,2361
  • 6
  • [ 620-25-7 ]
  • [ 95-81-8 ]
Reference: [1] Chemische Berichte, 1902, vol. 35, p. 3706
  • 7
  • [ 6819-41-6 ]
  • [ 89-60-1 ]
  • [ 71-43-2 ]
  • [ 95-81-8 ]
Reference: [1] Journal of the American Chemical Society, 1931, vol. 53, p. 2357,2361
  • 8
  • [ 75-15-0 ]
  • [ 7791-25-5 ]
  • [ 537-92-8 ]
  • [ 95-81-8 ]
  • [ 29027-17-6 ]
  • [ 7149-75-9 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 291
  • 9
  • [ 75-15-0 ]
  • [ 7791-25-5 ]
  • [ 537-92-8 ]
  • [ 95-81-8 ]
  • [ 29027-17-6 ]
  • [ 7149-75-9 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 291
  • 10
  • [ 95-81-8 ]
  • [ 151-50-8 ]
  • [ 4387-32-0 ]
Reference: [1] Journal of Organic Chemistry, 1978, vol. 43, # 2, p. 220 - 224
  • 11
  • [ 95-81-8 ]
  • [ 922510-92-7 ]
Reference: [1] Patent: US2007/27178, 2007, A1, . Location in patent: Page/Page column 22
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