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[ CAS No. 128441-99-6 ]

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Chemical Structure| 128441-99-6
Chemical Structure| 128441-99-6
Structure of 128441-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 128441-99-6 ]

CAS No. :128441-99-6 MDL No. :MFCD30530176
Formula : C14H21NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :BALAVPVKVQRBKA-MJVIPROJSA-N
M.W :283.39 g/mol Pubchem ID :10859008
Synonyms :

1. (S)-(+)-(2-Methylacryloyl)-2,10-camphorsultam

Calculated chemistry of [ 128441-99-6 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.79
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 78.05
TPSA : 62.83 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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.61
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.274 mg/ml ; 0.000967 mol/l
Class : Soluble
Log S (Ali) : -3.42
Solubility : 0.107 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 1.07 mg/ml ; 0.00378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 5.01

Safety of [ 128441-99-6 ]

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 [ 128441-99-6 ]

* 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 [ 128441-99-6 ]
  • Downstream synthetic route of [ 128441-99-6 ]

[ 128441-99-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108448-77-7 ]
  • [ 920-46-7 ]
  • [ 128441-99-6 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 15, p. 4585 - 4595
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