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[ CAS No. 122710-21-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 122710-21-8
Chemical Structure| 122710-21-8
Chemical Structure| 122710-21-8
Structure of 122710-21-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122710-21-8 ]

CAS No. :122710-21-8 MDL No. :MFCD19204667
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :BDSDVMMCXGKRJO-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :13930823
Synonyms :

Calculated chemistry of [ 122710-21-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.01
TPSA : 43.09 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.84
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.816 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.643 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.27 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 122710-21-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122710-21-8 ]

* 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 [ 122710-21-8 ]
  • Downstream synthetic route of [ 122710-21-8 ]

[ 122710-21-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 155694-84-1 ]
  • [ 122710-21-8 ]
Reference: [1] Journal of Organic Chemistry, 1978, vol. 43, # 2, p. 220 - 224
[2] Patent: US2004/102450, 2004, A1, . Location in patent: Page/Page column 72-73
  • 2
  • [ 917-54-4 ]
  • [ 2305-36-4 ]
  • [ 122710-21-8 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 6, p. 1444 - 1447
  • 3
  • [ 75-16-1 ]
  • [ 26830-96-6 ]
  • [ 122710-21-8 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 12, p. 2748 - 2752
[2] Organic Letters, 2017, vol. 19, # 19, p. 5344 - 5347
  • 4
  • [ 1438400-27-1 ]
  • [ 122710-21-8 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 45, p. 5225 - 5227
  • 5
  • [ 676-58-4 ]
  • [ 26830-96-6 ]
  • [ 122710-21-8 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 13, p. 4052 - 4056
  • 6
  • [ 537-92-8 ]
  • [ 38177-98-9 ]
  • [ 4127-56-4 ]
  • [ 122710-21-8 ]
  • [ 108-44-1 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 23, p. 7234 - 7242
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