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[ CAS No. 52851-41-9 ] {[proInfo.proName]}

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Chemical Structure| 52851-41-9
Chemical Structure| 52851-41-9
Structure of 52851-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52851-41-9 ]

CAS No. :52851-41-9 MDL No. :MFCD02937587
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YZMVLKJJJCMVGX-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :3677260
Synonyms :

Calculated chemistry of [ 52851-41-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.96
TPSA : 46.17 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 0.78
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.21 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 7.53 mg/ml ; 0.0468 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.145 mg/ml ; 0.000902 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 52851-41-9 ]

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

Application In Synthesis of [ 52851-41-9 ]

* 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 [ 52851-41-9 ]
  • Downstream synthetic route of [ 52851-41-9 ]

[ 52851-41-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 52119-39-8 ]
  • [ 52851-41-9 ]
Reference: [1] Organic Preparations and Procedures International, 2010, vol. 42, # 6, p. 557 - 563
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