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[ CAS No. 831-91-4 ] {[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 831-91-4
Chemical Structure| 831-91-4
Chemical Structure| 831-91-4
Structure of 831-91-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 831-91-4 ]

CAS No. :831-91-4 MDL No. :MFCD00003066
Formula : C13H12S Boiling Point : -
Linear Structure Formula :- InChI Key :LKMCJXXOBRCATQ-UHFFFAOYSA-N
M.W : 200.30 Pubchem ID :13255
Synonyms :

Calculated chemistry of [ 831-91-4 ]

Physicochemical Properties

Num. heavy atoms : 14
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 : 62.65
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) : -4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.53
Log Po/w (XLOGP3) : 3.93
Log Po/w (WLOGP) : 3.83
Log Po/w (MLOGP) : 4.42
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0203 mg/ml ; 0.000101 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.0138 mg/ml ; 0.0000691 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.000737 mg/ml ; 0.00000368 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.15

Safety of [ 831-91-4 ]

Signal Word:Danger Class:9
Precautionary Statements:P280-P301+P312+P330-P305+P351+P338+P310 UN#:3335
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 831-91-4 ]

* 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 [ 831-91-4 ]
  • Downstream synthetic route of [ 831-91-4 ]

[ 831-91-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 108-98-5 ]
  • [ 100061-59-4 ]
  • [ 831-91-4 ]
  • [ 56-06-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 4, p. 503 - 508
  • 2
  • [ 108-98-5 ]
  • [ 831-91-4 ]
  • [ 3346-23-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 4, p. 503 - 508
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