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[ CAS No. 16182-15-3 ] {[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
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 16182-15-3
Chemical Structure| 16182-15-3
Chemical Structure| 16182-15-3
Structure of 16182-15-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16182-15-3 ]

CAS No. :16182-15-3 MDL No. :MFCD00007585
Formula : C9H14N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :JQUBKTQDNVZHIY-UHFFFAOYSA-N
M.W : 214.28 Pubchem ID :85321
Synonyms :

Calculated chemistry of [ 16182-15-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.14
TPSA : 80.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.23
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.59 mg/ml ; 0.00744 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.648 mg/ml ; 0.00302 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.14 mg/ml ; 0.000655 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 16182-15-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16182-15-3 ]

* 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 [ 16182-15-3 ]
  • Downstream synthetic route of [ 16182-15-3 ]

[ 16182-15-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 773-64-8 ]
  • [ 16182-15-3 ]
Reference: [1] Organic Syntheses, 1997, vol. 74, p. 217 - 217
[2] Antimicrobial Agents and Chemotherapy, 2002, vol. 46, # 8, p. 2450 - 2457
[3] Chemistry - A European Journal, 2012, vol. 18, # 6, p. 1582 - 1585
[4] ACS Combinatorial Science, 2015, vol. 17, # 11, p. 658 - 662
[5] Chemistry - An Asian Journal, 2016, vol. 11, # 4, p. 478 - 481
[6] Medicinal Chemistry Research, 2016, vol. 25, # 7, p. 1425 - 1432
[7] European Journal of Organic Chemistry, 2017, vol. 2017, # 24, p. 3512 - 3515
[8] Research on Chemical Intermediates, 2017, vol. 43, # 11, p. 6601 - 6616
[9] Organic Letters, 2018, vol. 20, # 7, p. 1703 - 1706
  • 2
  • [ 38202-27-6 ]
  • [ 16182-15-3 ]
Reference: [1] Patent: WO2003/72553, 2003, A1, . Location in patent: Page/Page column 135
[2] Patent: US2004/147760, 2004, A1, . Location in patent: Page 66
  • 3
  • [ 108-67-8 ]
  • [ 16182-15-3 ]
Reference: [1] Organic Syntheses, 1997, vol. 74, p. 217 - 217
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