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[ CAS No. 84466-85-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 84466-85-3
Chemical Structure| 84466-85-3
Chemical Structure| 84466-85-3
Structure of 84466-85-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84466-85-3 ]

CAS No. :84466-85-3 MDL No. :MFCD18642280
Formula : C11H22N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VCVPSRADUBPOKJ-NSHDSACASA-N
M.W : 182.31 Pubchem ID :11126915
Synonyms :

Calculated chemistry of [ 84466-85-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.38
TPSA : 6.48 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.84
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.78

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 : 2.25 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 6.45 mg/ml ; 0.0354 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.61
Solubility : 4.46 mg/ml ; 0.0245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 84466-85-3 ]

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

Application In Synthesis of [ 84466-85-3 ]

* 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 [ 84466-85-3 ]
  • Downstream synthetic route of [ 84466-85-3 ]

[ 84466-85-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 118916-60-2 ]
  • [ 84466-85-3 ]
Reference: [1] Tetrahedron Asymmetry, 2002, vol. 13, # 20, p. 2229 - 2234
  • 2
  • [ 110-89-4 ]
  • [ 15761-39-4 ]
  • [ 84466-85-3 ]
Reference: [1] Tetrahedron, 1984, vol. 40, # 8, p. 1381 - 1390
[2] Chemistry Letters, 1983, p. 297 - 298
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