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[ CAS No. 27757-85-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
HazMat Fee +

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 27757-85-3
Chemical Structure| 27757-85-3
Chemical Structure| 27757-85-3
Structure of 27757-85-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27757-85-3 ]

CAS No. :27757-85-3 MDL No. :MFCD00005460
Formula : C5H7NS Boiling Point : -
Linear Structure Formula :H2NCH2C4H3S InChI Key :FKKJJPMGAWGYPN-UHFFFAOYSA-N
M.W : 113.18 Pubchem ID :34005
Synonyms :

Calculated chemistry of [ 27757-85-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.99
TPSA : 54.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 4.63 mg/ml ; 0.0409 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 5.37 mg/ml ; 0.0475 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.65
Solubility : 2.52 mg/ml ; 0.0222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 27757-85-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P271-P280-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P233-P501 UN#:2735
Hazard Statements:H227-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 27757-85-3 ]

* 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 [ 27757-85-3 ]
  • Downstream synthetic route of [ 27757-85-3 ]

[ 27757-85-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 27757-85-3 ]
  • [ 58255-18-8 ]
Reference: [1] Patent: CN103664930, 2016, B,
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 16, p. 3507 - 3518
  • 2
  • [ 27757-85-3 ]
  • [ 67-56-1 ]
  • [ 58255-18-8 ]
  • [ 26019-17-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 21, p. 6166 - 6170[2] Angew. Chem., 2018, vol. 130, p. 6274 - 6278,5
  • 3
  • [ 909394-40-7 ]
  • [ 27757-85-3 ]
  • [ 45644-21-1 ]
Reference: [1] Monatshefte fur Chemie, 2006, vol. 137, # 3, p. 285 - 299
  • 4
  • [ 27757-85-3 ]
  • [ 214759-22-5 ]
Reference: [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 7, p. 3471 - 3488
[2] Patent: WO2015/61426, 2015, A1,
[3] Patent: TW2018/28950, 2018, A,
  • 5
  • [ 27757-85-3 ]
  • [ 548772-41-4 ]
Reference: [1] Synthesis, 2003, # 3, p. 403 - 407
  • 6
  • [ 27757-85-3 ]
  • [ 1001414-56-7 ]
Reference: [1] Patent: WO2008/5457, 2008, A2,
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