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[ CAS No. 21233-61-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 21233-61-4
Chemical Structure| 21233-61-4
Chemical Structure| 21233-61-4
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Product Details of [ 21233-61-4 ]

CAS No. :21233-61-4 MDL No. :MFCD01366551
Formula : C11H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KPZUGRPXEZGEGE-UHFFFAOYSA-N
M.W : 187.20 Pubchem ID :3002895
Synonyms :

Calculated chemistry of [ 21233-61-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.02
TPSA : 39.19 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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 0.79
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.3
Consensus Log Po/w : 1.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.89
Solubility : 2.38 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 12.0 mg/ml ; 0.064 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0312 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.34

Safety of [ 21233-61-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21233-61-4 ]

* 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 [ 21233-61-4 ]
  • Downstream synthetic route of [ 21233-61-4 ]

[ 21233-61-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21233-61-4 ]
  • [ 39497-01-3 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 35, p. 4389 - 4392
[2] Patent: US4968803, 1990, A,
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