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[ CAS No. 1208-87-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 1208-87-3
Chemical Structure| 1208-87-3
Chemical Structure| 1208-87-3
Structure of 1208-87-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1208-87-3 ]

CAS No. :1208-87-3 MDL No. :MFCD09907764
Formula : C13H11ClS Boiling Point : -
Linear Structure Formula :- InChI Key :RLFHPRWHJYDGSD-UHFFFAOYSA-N
M.W : 234.74 Pubchem ID :71022
Synonyms :

Calculated chemistry of [ 1208-87-3 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.77
TPSA : 25.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.89
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 4.42
Log Po/w (MLOGP) : 4.95
Log Po/w (SILICOS-IT) : 4.59
Consensus Log Po/w : 4.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.00835 mg/ml ; 0.0000356 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.00553 mg/ml ; 0.0000236 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.05
Solubility : 0.000208 mg/ml ; 0.000000887 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.69

Safety of [ 1208-87-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1208-87-3 ]

* 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 [ 1208-87-3 ]
  • Downstream synthetic route of [ 1208-87-3 ]

[ 1208-87-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 6317-56-2 ]
  • [ 1208-87-3 ]
YieldReaction ConditionsOperation in experiment
97.7% With pyridine; thionyl chloride In dichloromethane at 20 - 25℃; for 2 h; Cooling with ice 518.0 g of 4-phenylmercaptobenzyl alcohol, 147 ml of pyridine and 2444 ml of dichloromethane were charged into a 5000 mL reaction flask at room temperature (25 ° C.), and the mixture was cooled in ice water to control the temperatureThionyl chloride was added dropwise at 20-24 ° C and the mixture was stirred at room temperature (25 ° C) for 2 hours. TLC (n-hexane: ethyl acetate = 10: 1) was carried out to the end of the reaction. Washed with water, neutralized with water, dried over anhydrous magnesium sulfate, filtered and the filtrate was concentrated under reduced pressure (pressure 1720 Pa, temperature 25 ° C) to dryness. Methylene chloride was recovered to obtain 548.0 g of brownish red oil with a yield of 97.7percent and HPLC purity of 99.66 percent. (Frozen to about -10 curable).
96.7% With pyridine; thionyl chloride In dichloromethane at 20 - 24℃; for 2.5 h; The 4-benzoquinone benzyl alcohol, pyridine, and dichloromethane were put into the reaction flask at room temperature (25 °C), ice-cooled and cooled at 20-24 °C, thionyl chloride was added dropwise, and the mixture was stirred at 25° C for 2 hours. Thin layer detection (n-hexane:ethyl acetate=10:1) to the end of the reaction, washing with water to neutrality, drying the dichloromethane layer over anhydrous magnesium sulfate, filtering, and depressurizing the filtrate (pressure 1720 Pa, temperature 25 °C) To dryness, the methylene chloride was recovered to give a brown-red oil (frozen to about -10 °C or so). See Table 4 for details
Reference: [1] Patent: CN107573288, 2018, A, . Location in patent: Paragraph 0016; 0024
[2] Patent: CN107652238, 2018, A, . Location in patent: Paragraph 0026; 0027
[3] Arzneimittel-Forschung/Drug Research, 1982, vol. 31, # 12, p. 2123 - 2126
[4] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 12, p. 2127 - 2133
[5] Patent: US5420128, 1995, A,
[6] Patent: US4824834, 1989, A,
  • 2
  • [ 1122-91-4 ]
  • [ 1208-87-3 ]
Reference: [1] Patent: CN107573288, 2018, A,
[2] Patent: CN107652238, 2018, A,
  • 3
  • [ 108-98-5 ]
  • [ 1208-87-3 ]
Reference: [1] Patent: CN107573288, 2018, A,
[2] Patent: CN107652238, 2018, A,
  • 4
  • [ 1208-88-4 ]
  • [ 1208-87-3 ]
Reference: [1] Patent: CN107573288, 2018, A,
[2] Patent: CN107652238, 2018, A,
  • 5
  • [ 6310-24-3 ]
  • [ 1208-87-3 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1982, vol. 31, # 12, p. 2123 - 2126
  • 6
  • [ 50-00-0 ]
  • [ 139-66-2 ]
  • [ 1208-87-3 ]
Reference: [1] Il Farmaco; edizione scientifica, 1964, vol. 19, p. 964 - 971
  • 7
  • [ 50-00-0 ]
  • [ 139-66-2 ]
  • [ 1216-02-0 ]
  • [ 1527-15-7 ]
  • [ 1208-87-3 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 12, p. 2127 - 2133
[2] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 12, p. 2127 - 2133
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