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[ CAS No. 7006-50-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7006-50-0
Chemical Structure| 7006-50-0
Chemical Structure| 7006-50-0
Structure of 7006-50-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7006-50-0 ]

CAS No. :7006-50-0 MDL No. :MFCD03931054
Formula : C13H20N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RGEQSTMITLEXKD-UHFFFAOYSA-N
M.W :204.31 Pubchem ID :4136128
Synonyms :

Calculated chemistry of [ 7006-50-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.75
TPSA : 15.27 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.834 mg/ml ; 0.00408 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 3.07 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0372 mg/ml ; 0.000182 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 7006-50-0 ]

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 [ 7006-50-0 ]

* 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 [ 7006-50-0 ]
  • Downstream synthetic route of [ 7006-50-0 ]

[ 7006-50-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 7006-50-0 ]
  • [ 7087-68-5 ]
  • [ 34737-89-8 ]
Reference: [1] Patent: US5869488, 1999, A,
  • 2
  • [ 7006-50-0 ]
  • [ 34737-89-8 ]
Reference: [1] Patent: US5869488, 1999, A,
  • 3
  • [ 79099-07-3 ]
  • [ 7006-50-0 ]
  • [ 34737-89-8 ]
Reference: [1] Patent: US5869488, 1999, A,
  • 4
  • [ 7006-50-0 ]
  • [ 7087-68-5 ]
  • [ 103-80-0 ]
  • [ 34737-89-8 ]
Reference: [1] Patent: US5869488, 1999, A,
  • 5
  • [ 7006-50-0 ]
  • [ 108612-54-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 24, p. 4981 - 5001
[2] Patent: US2012/71461, 2012, A1,
[3] Tetrahedron Letters, 2017, vol. 58, # 20, p. 1976 - 1979
  • 6
  • [ 7006-50-0 ]
  • [ 1258861-20-9 ]
Reference: [1] Journal of Chemical Research, 2017, vol. 41, # 2, p. 112 - 115
[2] Patent: CN106279114, 2017, A,
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