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[ CAS No. 222714-33-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 222714-33-2
Chemical Structure| 222714-33-2
Chemical Structure| 222714-33-2
Structure of 222714-33-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 222714-33-2 ]

CAS No. :222714-33-2 MDL No. :MFCD06761799
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NDMBVGSUFFPAFE-LURJTMIESA-N
M.W : 165.19 Pubchem ID :28286491
Synonyms :

Calculated chemistry of [ 222714-33-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.88
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) : -8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : -1.12
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.4
Solubility : 66.3 mg/ml ; 0.401 mol/l
Class : Very soluble
Log S (Ali) : 0.28
Solubility : 316.0 mg/ml ; 1.91 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.39 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 222714-33-2 ]

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 [ 222714-33-2 ]

* 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 [ 222714-33-2 ]

[ 222714-33-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 222714-33-2 ]
  • [ 222714-37-6 ]
Reference: [1] Patent: US6455528, 2002, B1,
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