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[ CAS No. 1117-37-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1117-37-9
Chemical Structure| 1117-37-9
Chemical Structure| 1117-37-9
Structure of 1117-37-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1117-37-9 ]

CAS No. :1117-37-9 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 [ 1117-37-9 ]

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 [ 1117-37-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P272-P280-P302+P352-P312-P333+P313-P362+P364-P501 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1117-37-9 ]

* 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 [ 1117-37-9 ]
  • Downstream synthetic route of [ 1117-37-9 ]

[ 1117-37-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1117-37-9 ]
  • [ 206257-39-8 ]
Reference: [1] Patent: WO2015/170081, 2015, A1,
[2] Patent: WO2017/46216, 2017, A1,
[3] Patent: WO2017/76898, 2017, A1,
[4] Patent: WO2017/76895, 2017, A1,
[5] Patent: WO2017/153578, 2017, A1,
[6] Patent: WO2017/194632, 2017, A1,
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