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[ CAS No. 6106-22-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6106-22-5
Chemical Structure| 6106-22-5
Structure of 6106-22-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6106-22-5 ]

CAS No. :6106-22-5 MDL No. :MFCD00151042
Formula : C6H10NNaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :MJFZIDUBUNIFLZ-UHFFFAOYSA-M
M.W : 231.20 Pubchem ID :23687713
Synonyms :

Calculated chemistry of [ 6106-22-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 44.95
TPSA : 110.06 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) : -9.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.76
Log Po/w (XLOGP3) : -3.11
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : -0.49
Consensus Log Po/w : -3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.43
Solubility : 629.0 mg/ml ; 2.72 mol/l
Class : Highly soluble
Log S (Ali) : 1.36
Solubility : 5360.0 mg/ml ; 23.2 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.38
Solubility : 9.55 mg/ml ; 0.0413 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 6106-22-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6106-22-5 ]

* 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 [ 6106-22-5 ]

[ 6106-22-5 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 7732-18-5 ]
  • [ 127-09-3 ]
  • [ 6106-22-5 ]
  • [ 97-00-7 ]
  • [ 6199-85-5 ]
YieldReaction ConditionsOperation in experiment
at 170 - 180℃;
YieldReaction ConditionsOperation in experiment
at 115 - 120℃; unter Druck;
YieldReaction ConditionsOperation in experiment
man fuegt dann Natronlauge hinzu;
YieldReaction ConditionsOperation in experiment
at 250℃;
YieldReaction ConditionsOperation in experiment
at 170℃;
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