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[ CAS No. 10172-89-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10172-89-1
Chemical Structure| 10172-89-1
Structure of 10172-89-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 10172-89-1 ]

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Product Details of [ 10172-89-1 ]

CAS No. :10172-89-1 MDL No. :MFCD00002664
Formula : C11H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CBQJSKKFNMDLON-SNVBAGLBSA-N
M.W : 207.23 Pubchem ID :101184
Synonyms :

Calculated chemistry of [ 10172-89-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.41
TPSA : 66.4 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) : -6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.93
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.68
Solubility : 4.36 mg/ml ; 0.0211 mol/l
Class : Very soluble
Log S (Ali) : -1.91
Solubility : 2.55 mg/ml ; 0.0123 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.499 mg/ml ; 0.00241 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 10172-89-1 ]

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 [ 10172-89-1 ]

* 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 [ 10172-89-1 ]
  • Downstream synthetic route of [ 10172-89-1 ]

[ 10172-89-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5429-56-1 ]
  • [ 55065-02-6 ]
  • [ 97-69-8 ]
  • [ 19436-52-3 ]
  • [ 10172-89-1 ]
  • [ 2018-61-3 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 11-12, p. 1923 - 1930
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