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[ CAS No. 2412-58-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2412-58-0
Chemical Structure| 2412-58-0
Chemical Structure| 2412-58-0
Structure of 2412-58-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2412-58-0 ]

CAS No. :2412-58-0 MDL No. :MFCD00047648
Formula : C10H11N Boiling Point : -
Linear Structure Formula :- InChI Key :JZZLDIIDMFCOGF-UHFFFAOYSA-N
M.W : 145.20 Pubchem ID :231502
Synonyms :

Calculated chemistry of [ 2412-58-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.89
TPSA : 12.36 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.966 mg/ml ; 0.00665 mol/l
Class : Soluble
Log S (Ali) : -1.51
Solubility : 4.46 mg/ml ; 0.0307 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0344 mg/ml ; 0.000237 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 2412-58-0 ]

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 [ 2412-58-0 ]

* 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 [ 2412-58-0 ]
  • Downstream synthetic route of [ 2412-58-0 ]

[ 2412-58-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 2412-58-0 ]
  • [ 4494-18-2 ]
Reference: [1] Journal of the American Chemical Society, 1942, vol. 64, p. 2430
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