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[ CAS No. 36801-01-1 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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3d Animation Molecule Structure of 36801-01-1
Chemical Structure| 36801-01-1
Chemical Structure| 36801-01-1
Structure of 36801-01-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 36801-01-1 ]

CAS No. :36801-01-1 MDL No. :MFCD00272354
Formula : C7H5NS Boiling Point : -
Linear Structure Formula :- InChI Key :MVPUXVBBHWUOFS-UHFFFAOYSA-N
M.W :135.19 Pubchem ID :585058
Synonyms :

Calculated chemistry of [ 36801-01-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.41
TPSA : 62.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.85
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.508 mg/ml ; 0.00376 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.159 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.371 mg/ml ; 0.00274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.23

Safety of [ 36801-01-1 ]

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 [ 36801-01-1 ]

* 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 [ 36801-01-1 ]
  • Downstream synthetic route of [ 36801-01-1 ]

[ 36801-01-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 36801-01-1 ]
  • [ 49584-26-1 ]
YieldReaction ConditionsOperation in experiment
99% With N-chloro-succinimide; isopropyl alcohol In dichloromethane at 0 - 20℃; for 1 h; General procedure: To a stirred solution of the corresponding thiol 1 (1 eq) [1]a and isopropanol (CAS: 67-63-0) (2 eq) in dichloromethane [2] (0.15 M), N-bromosuccinimide (CAS: 128-08-5) or N-chlorosuccinimide (CAS: 128-09-6) (4 or 3.5 equiv) was added portion wise1b at rt (in the case of NBS) or 0 °C (in the case of NCS). The reaction mixture is stirred at rt until starting material was not visible by TLC (approx. 1 h). Then, the mixture was diluted with cold, saturated NaHCO3, and extracted with EtOAc (x4).1c The combined organic extracts were dried over anh. Na2SO4 and concentrated in vacuo to afford the crude material. Filtration on a SiO2 column or radial chromatography using mixtures of hexanes/ethyl acetate/acetone as eluents, yielded the pure sulfonyl halides 2 or 3.
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 23, p. 2244 - 2247
  • 2
  • [ 36801-01-1 ]
  • [ 127-65-1 ]
  • [ 49584-26-1 ]
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 3051 - 3057
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