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[ CAS No. 58546-89-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58546-89-7
Chemical Structure| 58546-89-7
Structure of 58546-89-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 58546-89-7 ]

CAS No. :58546-89-7 MDL No. :MFCD04125391
Formula : C8H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GMOLCSICTCPZCU-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :1477152
Synonyms :

Calculated chemistry of [ 58546-89-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.62
TPSA : 39.16 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.575 mg/ml ; 0.00432 mol/l
Class : Soluble
Log S (Ali) : -2.08
Solubility : 1.12 mg/ml ; 0.00841 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.17 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 58546-89-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 58546-89-7 ]

* 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 [ 58546-89-7 ]
  • Downstream synthetic route of [ 58546-89-7 ]

[ 58546-89-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 58546-89-7 ]
  • [ 42933-43-7 ]
Reference： [1] Tetrahedron Letters, 1996, vol. 37, # 27, p. 4631 - 4634
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