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[ CAS No. 2439-77-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2439-77-2
Chemical Structure| 2439-77-2
Chemical Structure| 2439-77-2
Structure of 2439-77-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2439-77-2 ]

CAS No. :2439-77-2 MDL No. :MFCD00017120
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MNWSGMTUGXNYHJ-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :75540
Synonyms :

Calculated chemistry of [ 2439-77-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.03
TPSA : 52.32 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.88 mg/ml ; 0.0257 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.34 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.21 mg/ml ; 0.008 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2439-77-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2439-77-2 ]

* 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 [ 2439-77-2 ]
  • Downstream synthetic route of [ 2439-77-2 ]

[ 2439-77-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2439-77-2 ]
  • [ 6850-57-3 ]
Reference: [1] Synthesis, 1981, # 6, p. 441 - 442
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