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[ CAS No. 340131-70-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 340131-70-6
Chemical Structure| 340131-70-6
Chemical Structure| 340131-70-6
Structure of 340131-70-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 340131-70-6 ]

CAS No. :340131-70-6 MDL No. :MFCD16999197
Formula : C11H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :ZKBIUKNNKXWRNQ-UHFFFAOYSA-N
M.W : 175.23 Pubchem ID :15910648
Synonyms :

Calculated chemistry of [ 340131-70-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.45
TPSA : 44.02 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) : -4.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0677 mg/ml ; 0.000386 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0134 mg/ml ; 0.0000762 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.134 mg/ml ; 0.000767 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.46

Safety of [ 340131-70-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 340131-70-6 ]

* 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 [ 340131-70-6 ]
  • Downstream synthetic route of [ 340131-70-6 ]

[ 340131-70-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 88-18-6 ]
  • [ 340131-70-6 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 28, p. 4443 - 4445
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