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[ CAS No. 588-46-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 588-46-5
Chemical Structure| 588-46-5
Chemical Structure| 588-46-5
Structure of 588-46-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 588-46-5 ]

CAS No. :588-46-5 MDL No. :MFCD00059204
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :UZJLYRRDVFWSGA-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :11500
Synonyms :

Calculated chemistry of [ 588-46-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.02
TPSA : 29.1 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 4.02 mg/ml ; 0.027 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 10.6 mg/ml ; 0.0711 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.101 mg/ml ; 0.000676 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 588-46-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 588-46-5 ]

* 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 [ 588-46-5 ]
  • Downstream synthetic route of [ 588-46-5 ]

[ 588-46-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 145255-15-8 ]
  • [ 100-46-9 ]
  • [ 273-05-2 ]
  • [ 588-46-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2006, vol. 43, # 2, p. 417 - 423
  • 2
  • [ 588-46-5 ]
  • [ 138-39-6 ]
Reference: [1] Journal of the American Chemical Society, 1944, vol. 66, p. 1459
  • 3
  • [ 588-46-5 ]
  • [ 39959-59-6 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 1225,1232
  • 4
  • [ 588-46-5 ]
  • [ 34185-04-1 ]
  • [ 80311-94-0 ]
Reference: [1] Tetrahedron, 1981, vol. 37, p. 2313 - 2318
[2] Tetrahedron, 1981, vol. 37, p. 2313 - 2318
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