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[ CAS No. 924-99-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 924-99-2
Chemical Structure| 924-99-2
Chemical Structure| 924-99-2
Structure of 924-99-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 924-99-2 ]

CAS No. :924-99-2 MDL No. :MFCD00144269
Formula : C7H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MVUMJYQUKKUOHO-AATRIKPKSA-N
M.W : 143.18 Pubchem ID :5369162
Synonyms :

Calculated chemistry of [ 924-99-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.47
TPSA : 29.54 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.85
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 0.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 14.3 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 12.7 mg/ml ; 0.0884 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.54
Solubility : 41.5 mg/ml ; 0.29 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 924-99-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 924-99-2 ]

* 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 [ 924-99-2 ]
  • Downstream synthetic route of [ 924-99-2 ]

[ 924-99-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 924-99-2 ]
  • [ 98349-25-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 30, p. 8870 - 8873[2] Angew. Chem., 2017, vol. 129, p. 8996 - 8999,4
[3] Patent: WO2013/52568, 2013, A1,
  • 2
  • [ 924-99-2 ]
  • [ 88419-56-1 ]
  • [ 98349-25-8 ]
Reference: [1] Organic Process Research and Development, 2001, vol. 5, # 6, p. 652 - 658
  • 3
  • [ 924-99-2 ]
  • [ 82419-34-9 ]
Reference: [1] Patent: CN103360410, 2016, B,
  • 4
  • [ 924-99-2 ]
  • [ 106939-34-8 ]
Reference: [1] Patent: CN103360410, 2016, B,
[2] Patent: CN107118223, 2017, A,
[3] Patent: CN107163063, 2017, A,
[4] Patent: CN106565745, 2017, A,
[5] Patent: CN107141306, 2017, A,
  • 5
  • [ 924-99-2 ]
  • [ 206257-39-8 ]
Reference: [1] Patent: WO2015/170081, 2015, A1,
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