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[ CAS No. 24430-27-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 24430-27-1
Chemical Structure| 24430-27-1
Structure of 24430-27-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 24430-27-1 ]

CAS No. :24430-27-1 MDL No. :MFCD04971288
Formula : C4H2BrNO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :UYIHKIRPUMUUJX-UHFFFAOYSA-N
M.W : 208.03 Pubchem ID :1201496
Synonyms :

Calculated chemistry of [ 24430-27-1 ]      Expand+

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 : 40.84
TPSA : 74.06 ?2

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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.42
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.197 mg/ml ; 0.000945 mol/l
Class : Soluble
Log S (Ali) : -3.66
Solubility : 0.0456 mg/ml ; 0.000219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 2.58 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 24430-27-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 24430-27-1 ]

* 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 [ 24430-27-1 ]
  • Downstream synthetic route of [ 24430-27-1 ]

[ 24430-27-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 872-31-1 ]
  • [ 24430-27-1 ]
Reference: [1] Patent: WO2019/6025, 2019, A1, . Location in patent: Paragraph 0008
[2] Journal of Medicinal Chemistry, 2017, vol. 60, # 5, p. 1673 - 1692
[3] Justus Liebigs Annalen der Chemie, 1934, vol. 512, p. 136,156
[4] Nippon Kagaku Zasshi, 1957, vol. 78, p. 950,962[5] Chemisches Zentralblatt, 1958, vol. 129, p. 13204
[6] Patent: US6583138, 2003, B1,
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