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[ CAS No. 1611-83-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1611-83-2
Chemical Structure| 1611-83-2
Chemical Structure| 1611-83-2
Structure of 1611-83-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1611-83-2 ]

CAS No. :1611-83-2 MDL No. :MFCD00048114
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :OC(C(CH2)CH3)NHC6H5 InChI Key :IJSVVICYGLOZHA-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :74164
Synonyms :

Calculated chemistry of [ 1611-83-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.89
TPSA : 29.1 Ų

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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.791 mg/ml ; 0.00491 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.808 mg/ml ; 0.00501 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.0971 mg/ml ; 0.000603 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 1611-83-2 ]

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 [ 1611-83-2 ]

* 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 [ 1611-83-2 ]
  • Downstream synthetic route of [ 1611-83-2 ]

[ 1611-83-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108501-85-5 ]
  • [ 19155-24-9 ]
  • [ 2721-59-7 ]
  • [ 1611-83-2 ]
Reference: [1] Tetrahedron Letters, 1988, vol. 29, # 34, p. 4329 - 4332
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