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[ CAS No. 49559-66-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 49559-66-2
Chemical Structure| 49559-66-2
Chemical Structure| 49559-66-2
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Product Details of [ 49559-66-2 ]

CAS No. :49559-66-2 MDL No. :MFCD10696585
Formula : C9H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XAQPBOKLRYZEMF-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :55262608
Synonyms :

Calculated chemistry of [ 49559-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.93
TPSA : 63.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.407 mg/ml ; 0.0023 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.201 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.376 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 49559-66-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 49559-66-2 ]

* 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 [ 49559-66-2 ]
  • Downstream synthetic route of [ 49559-66-2 ]

[ 49559-66-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 49559-66-2 ]
  • [ 74-88-4 ]
  • [ 27383-91-1 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 15, p. 3986 - 3989
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