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[ CAS No. 34698-41-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34698-41-4
Chemical Structure| 34698-41-4
Chemical Structure| 34698-41-4
Structure of 34698-41-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34698-41-4 ]

CAS No. :34698-41-4 MDL No. :MFCD00003799
Formula : C9H11N Boiling Point : -
Linear Structure Formula :- InChI Key :XJEVHMGJSYVQBQ-UHFFFAOYSA-N
M.W : 133.19 Pubchem ID :123445
Synonyms :
Chemical Name :2,3-Dihydro-1H-inden-1-amine

Calculated chemistry of [ 34698-41-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.77
TPSA : 26.02 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.42 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -1.52
Solubility : 4.03 mg/ml ; 0.0303 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.332 mg/ml ; 0.00249 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 34698-41-4 ]

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 [ 34698-41-4 ]

* 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 [ 34698-41-4 ]
  • Downstream synthetic route of [ 34698-41-4 ]

[ 34698-41-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 34698-41-4 ]
  • [ 32457-23-1 ]
Reference: [1] Patent: CN105061218, 2017, B,
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