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[ CAS No. 120341-32-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 120341-32-4
Chemical Structure| 120341-32-4
Chemical Structure| 120341-32-4
Structure of 120341-32-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 120341-32-4 ]

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Product Details of [ 120341-32-4 ]

CAS No. :120341-32-4 MDL No. :MFCD23715553
Formula : C9H15NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :KAJBMCZQVSQJDE-UHFFFAOYSA-N
M.W : 233.22 Pubchem ID :302432
Synonyms :

Calculated chemistry of [ 120341-32-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.43
TPSA : 112.93 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) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : 0.06
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : -0.67
Consensus Log Po/w : 0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.86
Solubility : 32.1 mg/ml ; 0.137 mol/l
Class : Very soluble
Log S (Ali) : -1.98
Solubility : 2.41 mg/ml ; 0.0104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 213.0 mg/ml ; 0.912 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 120341-32-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 120341-32-4 ]

* 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 [ 120341-32-4 ]
  • Downstream synthetic route of [ 120341-32-4 ]

[ 120341-32-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 120341-32-4 ]
  • [ 856417-64-6 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 43, p. 7703 - 7705
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