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[ CAS No. 2885-00-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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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Chemical Structure| 2885-00-9
Chemical Structure| 2885-00-9
Structure of 2885-00-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2885-00-9 ]

CAS No. :2885-00-9 MDL No. :MFCD00004886
Formula : C18H38S Boiling Point : -
Linear Structure Formula :- InChI Key :QJAOYSPHSNGHNC-UHFFFAOYSA-N
M.W : 286.56 Pubchem ID :17905
Synonyms :

Calculated chemistry of [ 2885-00-9 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 16
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.57
TPSA : 38.8 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.1
Log Po/w (XLOGP3) : 9.17
Log Po/w (WLOGP) : 7.18
Log Po/w (MLOGP) : 6.01
Log Po/w (SILICOS-IT) : 7.29
Consensus Log Po/w : 6.95

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.34
Solubility : 0.000132 mg/ml ; 0.000000459 mol/l
Class : Poorly soluble
Log S (Ali) : -9.88
Solubility : 0.0000000376 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.25
Solubility : 0.000016 mg/ml ; 0.0000000557 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.4

Safety of [ 2885-00-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501 UN#:3077
Hazard Statements:H302-H319-H332-H372-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2885-00-9 ]

* 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 [ 2885-00-9 ]
  • Downstream synthetic route of [ 2885-00-9 ]

[ 2885-00-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2885-00-9 ]
  • [ 3386-33-2 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 21, p. 3721 - 3728
[2] Patent: US2015/336910, 2015, A1,
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