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[ CAS No. 10177-32-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 10177-32-9
Chemical Structure| 10177-32-9
Chemical Structure| 10177-32-9
Structure of 10177-32-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10177-32-9 ]

CAS No. :10177-32-9 MDL No. :MFCD09864940
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GPYPBIOSNPTCAU-UHFFFAOYSA-N
M.W :167.16 Pubchem ID :10678657
Synonyms :

Calculated chemistry of [ 10177-32-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.01
TPSA : 48.42 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 0.68
Log Po/w (WLOGP) : 0.88
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : 1.19
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) : -1.48
Solubility : 5.58 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 8.9 mg/ml ; 0.0533 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.0 mg/ml ; 0.00601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 10177-32-9 ]

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

Application In Synthesis of [ 10177-32-9 ]

* 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 [ 10177-32-9 ]
  • Downstream synthetic route of [ 10177-32-9 ]

[ 10177-32-9 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 10177-29-4 ]
  • [ 10177-32-9 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 2
  • [ 1003-73-2 ]
  • [ 10177-32-9 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 3
  • [ 1681-36-3 ]
  • [ 10177-32-9 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 4
  • [ 1074-98-2 ]
  • [ 10177-32-9 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
  • 5
  • [ 10177-32-9 ]
  • [ 120277-47-6 ]
Reference: [1] Synthetic Communications, 1996, vol. 26, # 12, p. 2257 - 2272
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