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[ CAS No. 523-44-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 523-44-4
Chemical Structure| 523-44-4
Structure of 523-44-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 523-44-4 ]

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Product Details of [ 523-44-4 ]

CAS No. :523-44-4 MDL No. :MFCD00021510
Formula : C16H11N2NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :AZLXCBPKSXFMET-UHFFFAOYSA-M
M.W : 350.32 Pubchem ID :135513128
Synonyms :

Calculated chemistry of [ 523-44-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.6
TPSA : 110.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -10.85
Log Po/w (XLOGP3) : 1.34
Log Po/w (WLOGP) : 4.95
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.15
Solubility : 0.247 mg/ml ; 0.000705 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.191 mg/ml ; 0.000546 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.44
Solubility : 0.00128 mg/ml ; 0.00000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 523-44-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 523-44-4 ]

* 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 [ 523-44-4 ]
  • Downstream synthetic route of [ 523-44-4 ]

[ 523-44-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 90-15-3 ]
  • [ 121-57-3 ]
  • [ 523-44-4 ]
Reference: [1] Journal of the Chinese Chemical Society, 2009, vol. 56, # 5, p. 1018 - 1027
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