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[ CAS No. 4432-31-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4432-31-9
Chemical Structure| 4432-31-9
Structure of 4432-31-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4432-31-9 ]

CAS No. :4432-31-9 MDL No. :MFCD00006181
Formula : C6H13NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :SXGZJKUKBWWHRA-UHFFFAOYSA-N
M.W : 195.24 Pubchem ID :78165
Synonyms :
2-Morpholinoethanesulphonic acid

Calculated chemistry of [ 4432-31-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.27
TPSA : 75.22 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : -3.5
Log Po/w (WLOGP) : -0.09
Log Po/w (MLOGP) : -0.98
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : -0.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.35
Solubility : 4400.0 mg/ml ; 22.5 mol/l
Class : Highly soluble
Log S (Ali) : 2.5
Solubility : 61900.0 mg/ml ; 317.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.23
Solubility : 115.0 mg/ml ; 0.589 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 4432-31-9 ]

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

Application In Synthesis of [ 4432-31-9 ]

* 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 [ 4432-31-9 ]
  • Downstream synthetic route of [ 4432-31-9 ]

[ 4432-31-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3240-94-6 ]
  • [ 4432-31-9 ]
Reference: [1] Journal of Organic Chemistry, 1943, vol. 8, p. 199,201
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