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[ CAS No. 27037-34-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27037-34-9
Chemical Structure| 27037-34-9
Chemical Structure| 27037-34-9
Structure of 27037-34-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27037-34-9 ]

CAS No. :27037-34-9 MDL No. :MFCD00101261
Formula : C10H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RUWKOLGTLOFEMK-UHFFFAOYSA-N
M.W : 191.18 Pubchem ID :54705726
Synonyms :

Calculated chemistry of [ 27037-34-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.08
TPSA : 62.32 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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.67
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.91
Solubility : 2.35 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 5.32 mg/ml ; 0.0278 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.131 mg/ml ; 0.000687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 27037-34-9 ]

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 [ 27037-34-9 ]

* 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 [ 27037-34-9 ]
  • Downstream synthetic route of [ 27037-34-9 ]

[ 27037-34-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 141-82-2 ]
  • [ 536-90-3 ]
  • [ 27037-34-9 ]
  • [ 855765-21-8 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2014, vol. 51, # SUPPL. 1, p. E263-E275
[2] ChemMedChem, 2011, vol. 6, # 5, p. 804 - 815
[3] Patent: US9527885, 2016, B2, . Location in patent: Page/Page column 607; 608
  • 2
  • [ 141-82-2 ]
  • [ 536-90-3 ]
  • [ 27037-34-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1985, vol. 22, # 4, p. 1081 - 1087
[2] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 2, p. 225 - 229
  • 3
  • [ 15116-23-1 ]
  • [ 27037-34-9 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 3, p. 757 - 762
  • 4
  • [ 536-90-3 ]
  • [ 105-53-3 ]
  • [ 27037-34-9 ]
Reference: [1] British Journal of Pharmacology, 2015, vol. 172, # 5, p. 1195 - 1221
  • 5
  • [ 52994-51-1 ]
  • [ 536-90-3 ]
  • [ 27037-34-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 2, p. 225 - 229
  • 6
  • [ 536-90-3 ]
  • [ 27037-34-9 ]
Reference: [1] Tetrahedron, 1989, vol. 45, # 3, p. 757 - 762
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