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[ CAS No. 100570-24-9 ]

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Cat. No.: {[proInfo.prAm]}
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type HazMat fee
Excepted Quantity Free
Inaccessible (Haz class 6.1), Domestic USD 41.00
Inaccessible (Haz class 6.1), International USD 64.00
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 83.00
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3d Animation Molecule Structure of 100570-24-9
Chemical Structure| 100570-24-9
Chemical Structure| 100570-24-9
Structure of 100570-24-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100570-24-9 ]

CAS No. :100570-24-9 MDL No. :MFCD06761897
Formula : C10H15NO2 Boiling Point : 272°C at 760 mmHg
Linear Structure Formula :- InChI Key :N/A
M.W :181.23 g/mol Pubchem ID :793783
Synonyms :

Calculated chemistry of of [ 100570-24-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.91
TPSA : 44.48 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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 3.42 mg/ml ; 0.0189 mol/l
Class : Very soluble
Log S (Ali) : -1.5
Solubility : 5.7 mg/ml ; 0.0315 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.338 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 100570-24-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P280-P302+P352-P305+P351+P338-P310-P330-P332+P313-P362-P501 UN#:2735
Hazard Statements:H302-H315-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100570-24-9 ]

* 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 [ 100570-24-9 ]
  • Downstream synthetic route of [ 100570-24-9 ]

[ 100570-24-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 50919-08-9 ]
  • [ 100570-24-9 ]
Reference: [1] Patent: WO2006/15279, 2006, A1, . Location in patent: Page/Page column 44
  • 2
  • [ 293307-92-3 ]
  • [ 571-60-8 ]
  • [ 100570-24-9 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 29, p. 5533 - 5536
  • 3
  • [ 108-24-7 ]
  • [ 293307-92-3 ]
  • [ 100570-24-9 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 29, p. 5533 - 5536
  • 4
  • [ 108-24-7 ]
  • [ 1205-91-0 ]
  • [ 100570-24-9 ]
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 29, p. 5533 - 5536
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