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[ CAS No. 109010-60-8 ] {[proInfo.proName]}

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Chemical Structure| 109010-60-8
Chemical Structure| 109010-60-8
Structure of 109010-60-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109010-60-8 ]

CAS No. :109010-60-8 MDL No. :MFCD03426719
Formula : C16H22N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QTEDVVHLTMELTB-LBPRGKRZSA-N
M.W : 290.36 Pubchem ID :6350624
Synonyms :

Calculated chemistry of [ 109010-60-8 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.32
TPSA : 72.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.637 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.419 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.105 mg/ml ; 0.000363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.08

Safety of [ 109010-60-8 ]

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 [ 109010-60-8 ]

* 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 [ 109010-60-8 ]
  • Downstream synthetic route of [ 109010-60-8 ]

[ 109010-60-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 86499-96-9 ]
  • [ 109010-60-8 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 23, p. 8271 - 8272
  • 2
  • [ 197658-51-8 ]
  • [ 109010-60-8 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 23, p. 8271 - 8272
  • 3
  • [ 107-59-5 ]
  • [ 197658-50-7 ]
  • [ 109010-60-8 ]
Reference: [1] Journal of Organic Chemistry, 1997, vol. 62, # 23, p. 8271 - 8272
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