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[ CAS No. 573-58-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 573-58-0
Chemical Structure| 573-58-0
Structure of 573-58-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 573-58-0 ]

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Product Details of [ 573-58-0 ]

CAS No. :573-58-0 MDL No. :MFCD00004028
Formula : C32H22N6Na2O6S2 Boiling Point : -
Linear Structure Formula :- InChI Key :IQFVPQOLBLOTPF-UHFFFAOYSA-L
M.W : 696.66 Pubchem ID :11313
Synonyms :
Direct Red 28

Calculated chemistry of [ 573-58-0 ]

Physicochemical Properties

Num. heavy atoms : 48
Num. arom. heavy atoms : 32
Fraction Csp3 : 0.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 10.0
Num. H-bond donors : 2.0
Molar Refractivity : 172.95
TPSA : 232.64 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : -24.06
Log Po/w (XLOGP3) : 5.73
Log Po/w (WLOGP) : 9.64
Log Po/w (MLOGP) : 4.12
Log Po/w (SILICOS-IT) : 4.29
Consensus Log Po/w : -0.05

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 2.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -7.8
Solubility : 0.000011 mg/ml ; 0.0000000158 mol/l
Class : Poorly soluble
Log S (Ali) : -10.38
Solubility : 0.0000000289 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.1
Solubility : 0.0000000055 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.22

Safety of [ 573-58-0 ]

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

Application In Synthesis of [ 573-58-0 ]

* 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 [ 573-58-0 ]
  • Downstream synthetic route of [ 573-58-0 ]

[ 573-58-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 573-58-0 ]
  • [ 92-52-4 ]
  • [ 130-13-2 ]
Reference: [1] New Journal of Chemistry, 2014, vol. 38, # 4, p. 1551 - 1558
[2] Journal of Alloys and Compounds, 2017, vol. 729, p. 126 - 136
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