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[ CAS No. 4965-09-7 ] {[proInfo.proName]}

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Chemical Structure| 4965-09-7
Chemical Structure| 4965-09-7
Structure of 4965-09-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4965-09-7 ]

CAS No. :4965-09-7 MDL No. :MFCD00798989
Formula : C10H13N Boiling Point : -
Linear Structure Formula :- InChI Key :QPILYVQSKNWRDD-UHFFFAOYSA-N
M.W : 147.22 Pubchem ID :92214
Synonyms :

Calculated chemistry of [ 4965-09-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.59
TPSA : 12.03 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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 2.1
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 1.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.835 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (Ali) : -1.6
Solubility : 3.71 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0567 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 4965-09-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4965-09-7 ]

* 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.

  • Upstream synthesis route of [ 4965-09-7 ]
  • Downstream synthetic route of [ 4965-09-7 ]

[ 4965-09-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 79-03-8 ]
  • [ 64-04-0 ]
  • [ 25939-81-5 ]
  • [ 4965-09-7 ]
Reference: [1] Patent: US5686458, 1997, A,
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