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[ CAS No. 37631-92-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 37631-92-8
Chemical Structure| 37631-92-8
Chemical Structure| 37631-92-8
Structure of 37631-92-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37631-92-8 ]

CAS No. :37631-92-8 MDL No. :MFCD02258116
Formula : C8H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JTBWDIQPPZCDHV-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :4426693
Synonyms :

Calculated chemistry of [ 37631-92-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.97
TPSA : 63.32 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) : -8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : -1.32
Log Po/w (WLOGP) : 1.12
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.15
Solubility : 222.0 mg/ml ; 1.41 mol/l
Class : Highly soluble
Log S (Ali) : 0.49
Solubility : 485.0 mg/ml ; 3.08 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.94
Solubility : 18.0 mg/ml ; 0.114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 37631-92-8 ]

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 [ 37631-92-8 ]

* 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 [ 37631-92-8 ]
  • Downstream synthetic route of [ 37631-92-8 ]

[ 37631-92-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 141-82-2 ]
  • [ 108-94-1 ]
  • [ 37631-92-8 ]
Reference: [1] Russian Journal of General Chemistry, 2005, vol. 75, # 7, p. 1113 - 1124
[2] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 10, p. 1071 - 1074
[3] Chemistry - A European Journal, 2017, vol. 23, # 35, p. 8364 - 8370
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