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[ CAS No. 29684-56-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29684-56-8
Chemical Structure| 29684-56-8
Structure of 29684-56-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29684-56-8 ]

CAS No. :29684-56-8 MDL No. :MFCD00077815
Formula : C8H18N2O4S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 238.30 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 29684-56-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 7
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.94
TPSA : 68.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.22
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : -3.27
Log Po/w (SILICOS-IT) : -1.15
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.4
Solubility : 9.55 mg/ml ; 0.0401 mol/l
Class : Very soluble
Log S (Ali) : -1.89
Solubility : 3.08 mg/ml ; 0.0129 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 1.01 mg/ml ; 0.00425 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 29684-56-8 ]

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 [ 29684-56-8 ]

* 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 [ 29684-56-8 ]
  • Downstream synthetic route of [ 29684-56-8 ]

[ 29684-56-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 29684-56-8 ]
  • [ 143-10-2 ]
  • [ 10496-18-1 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 13, p. 4989 - 4992
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