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[ CAS No. 3336-49-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3336-49-0
Chemical Structure| 3336-49-0
Chemical Structure| 3336-49-0
Structure of 3336-49-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3336-49-0 ]

CAS No. :3336-49-0 MDL No. :MFCD00234514
Formula : C9H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :DXTUTXYCHFWRQC-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :18750
Synonyms :

Calculated chemistry of [ 3336-49-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.77
TPSA : 33.12 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.443 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.26 mg/ml ; 0.00866 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.115 mg/ml ; 0.000791 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 3336-49-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3336-49-0 ]

* 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 [ 3336-49-0 ]
  • Downstream synthetic route of [ 3336-49-0 ]

[ 3336-49-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3336-49-0 ]
  • [ 25475-67-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1959, vol. 7, p. 501,504
  • 2
  • [ 3336-49-0 ]
  • [ 1532-91-8 ]
Reference: [1] Journal of the American Chemical Society, 1958, vol. 80, p. 3443,3448
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