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[ CAS No. 30081-72-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30081-72-2
Chemical Structure| 30081-72-2
Structure of 30081-72-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 30081-72-2 ]

CAS No. :30081-72-2 MDL No. :MFCD01646237
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KOJRWXLHYKLCFJ-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :231920
Synonyms :

Calculated chemistry of [ 30081-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.59
TPSA : 53.09 ?2

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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.18
Log Po/w (XLOGP3) : 0.7
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.9
Solubility : 2.04 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 6.53 mg/ml ; 0.0405 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.153 mg/ml ; 0.000951 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 30081-72-2 ]

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

Application In Synthesis of [ 30081-72-2 ]

* 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 [ 30081-72-2 ]
  • Downstream synthetic route of [ 30081-72-2 ]

[ 30081-72-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 30081-72-2 ]
  • [ 3336-43-4 ]
Reference： [1] Synthesis, 2008, # 16, p. 2551 - 2560
  • 2
  • [ 824-72-6 ]
  • [ 30081-72-2 ]
  • [ 3336-43-4 ]
Reference： [1] Journal of the American Chemical Society, 1958, vol. 80, p. 5481
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