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[ CAS No. 531-55-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 531-55-5
Chemical Structure| 531-55-5
Structure of 531-55-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 531-55-5 ]

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Product Details of [ 531-55-5 ]

CAS No. :531-55-5 MDL No. :MFCD00011935
Formula : C15H16ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :DNDJEIWCTMMZBX-UHFFFAOYSA-N
M.W : 305.83 Pubchem ID :68275
Synonyms :
Azure B chloride

Calculated chemistry of [ 531-55-5 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.9
TPSA : 56.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.45
Log Po/w (WLOGP) : 0.65
Log Po/w (MLOGP) : 3.1
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0155 mg/ml ; 0.0000506 mol/l
Class : Moderately soluble
Log S (Ali) : -4.32
Solubility : 0.0148 mg/ml ; 0.0000483 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.62
Solubility : 0.00074 mg/ml ; 0.00000242 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.52

Safety of [ 531-55-5 ]

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 [ 531-55-5 ]

* 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.

  • Downstream synthetic route of [ 531-55-5 ]

[ 531-55-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 807306-71-4 ]
  • [ 531-53-3 ]
  • [ 531-55-5 ]
YieldReaction ConditionsOperation in experiment
With pyridine; air; copper Behandeln des Reaktionsprodukts mit wss. HCl;
  • 2
  • [ 152071-32-4 ]
  • [ 531-53-3 ]
  • [ 531-55-5 ]
  • [ 531-57-7 ]
YieldReaction ConditionsOperation in experiment
With zinc(II) oxide In water UV-irradiation;
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