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[ CAS No. 5330-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5330-98-3
Chemical Structure| 5330-98-3
Structure of 5330-98-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5330-98-3 ]

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Product Details of [ 5330-98-3 ]

CAS No. :5330-98-3 MDL No. :MFCD00052159
Formula : C4H2ClNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :OFPRGOSJWUNETN-UHFFFAOYSA-N
M.W : 163.58 Pubchem ID :220186
Synonyms :

Calculated chemistry of [ 5330-98-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.15
TPSA : 74.06 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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.323 mg/ml ; 0.00197 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0424 mg/ml ; 0.000259 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.65
Solubility : 3.63 mg/ml ; 0.0222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 5330-98-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5330-98-3 ]

* 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 [ 5330-98-3 ]
  • Downstream synthetic route of [ 5330-98-3 ]

[ 5330-98-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 89166-85-8 ]
  • [ 5330-98-3 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 2965,2969
  • 2
  • [ 58457-24-2 ]
  • [ 5330-98-3 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 2965,2969
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