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[ CAS No. 2905-56-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2905-56-8
Chemical Structure| 2905-56-8
Chemical Structure| 2905-56-8
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Product Details of [ 2905-56-8 ]

CAS No. :2905-56-8 MDL No. :MFCD00224901
Formula : C12H17N Boiling Point : -
Linear Structure Formula :- InChI Key :NZVZVGPYTICZBZ-UHFFFAOYSA-N
M.W :175.27 Pubchem ID :76190
Synonyms :

Calculated chemistry of [ 2905-56-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.14
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 2.6
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.295 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.844 mg/ml ; 0.00482 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.52
Solubility : 0.0526 mg/ml ; 0.0003 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2905-56-8 ]

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 [ 2905-56-8 ]

* 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 [ 2905-56-8 ]
  • Downstream synthetic route of [ 2905-56-8 ]

[ 2905-56-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 109-96-6 ]
  • [ 109-97-7 ]
  • [ 98-88-4 ]
  • [ 6913-92-4 ]
  • [ 2905-56-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 2023 - 2026
  • 2
  • [ 124-38-9 ]
  • [ 2905-56-8 ]
  • [ 107416-49-9 ]
  • [ 21319-53-9 ]
Reference: [1] Nature Chemistry, 2017, vol. 9, # 5, p. 453 - 456
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