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[ CAS No. 91271-65-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 91271-65-7
Chemical Structure| 91271-65-7
Chemical Structure| 91271-65-7
Structure of 91271-65-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 91271-65-7 ]

CAS No. :91271-65-7 MDL No. :MFCD04974050
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MWVQMAWLNHACQK-UHFFFAOYSA-N
M.W : 207.27 Pubchem ID :2795499
Synonyms :

Calculated chemistry of [ 91271-65-7 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.55
TPSA : 32.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 0.69
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 2.13
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 4.56 mg/ml ; 0.022 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 23.0 mg/ml ; 0.111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.311 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 91271-65-7 ]

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 [ 91271-65-7 ]

* 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 [ 91271-65-7 ]
  • Downstream synthetic route of [ 91271-65-7 ]

[ 91271-65-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91271-65-7 ]
  • [ 1323403-33-3 ]
  • [ 1323403-22-0 ]
Reference: [1] Patent: US2014/45843, 2014, A1,
[2] Patent: US2014/45844, 2014, A1,
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