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[ CAS No. 4411-80-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4411-80-7
Chemical Structure| 4411-80-7
Structure of 4411-80-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4411-80-7 ]

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Product Details of [ 4411-80-7 ]

CAS No. :4411-80-7 MDL No. :MFCD00059776
Formula : C12H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :OHJPGUSXUGHOGE-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :20445
Synonyms :

Calculated chemistry of [ 4411-80-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.4
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.5

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.19 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -2.46
Solubility : 0.641 mg/ml ; 0.00348 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.0021 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 4411-80-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4411-80-7 ]

* 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.

  • Downstream synthetic route of [ 4411-80-7 ]

[ 4411-80-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1455-20-5 ]
  • [ 5315-25-3 ]
  • [ 4411-80-7 ]
  • [ 1062177-17-6 ]
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