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[ CAS No. 2920-38-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 2920-38-9
Chemical Structure| 2920-38-9
Chemical Structure| 2920-38-9
Structure of 2920-38-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2920-38-9 ]

CAS No. :2920-38-9 MDL No. :MFCD00001821
Formula : C13H9N Boiling Point : -
Linear Structure Formula :- InChI Key :BPMBNLJJRKCCRT-UHFFFAOYSA-N
M.W : 179.22 Pubchem ID :18021
Synonyms :

Calculated chemistry of [ 2920-38-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.59
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.54
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0479 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.066 mg/ml ; 0.000368 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.0
Solubility : 0.0018 mg/ml ; 0.00001 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 2920-38-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P302+P352 UN#:3439
Hazard Statements:H302+H312-H331 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2920-38-9 ]

* 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 [ 2920-38-9 ]
  • Downstream synthetic route of [ 2920-38-9 ]

[ 2920-38-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 623-00-7 ]
  • [ 865-47-4 ]
  • [ 71-43-2 ]
  • [ 2920-38-9 ]
  • [ 4210-32-6 ]
  • [ 154532-34-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 15, p. 3324 - 3336
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