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[ CAS No. 128427-10-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 128427-10-1
Chemical Structure| 128427-10-1
Structure of 128427-10-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 128427-10-1 ]

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Product Details of [ 128427-10-1 ]

CAS No. :128427-10-1 MDL No. :MFCD03093946
Formula : C9H19NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KLRRFBSWOIUAHZ-ZETCQYMHSA-N
M.W : 205.25 Pubchem ID :2734850
Synonyms :

Calculated chemistry of [ 128427-10-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 52.21
TPSA : 78.79 ?2

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) : -7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 0.09
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.64
Solubility : 47.2 mg/ml ; 0.23 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 13.4 mg/ml ; 0.0653 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 23.0 mg/ml ; 0.112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 128427-10-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 128427-10-1 ]

* 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 [ 128427-10-1 ]
  • Downstream synthetic route of [ 128427-10-1 ]

[ 128427-10-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 128427-10-1 ]
  • [ 131852-53-4 ]
Reference: [1] Synthetic Communications, 1998, vol. 28, # 21, p. 3919 - 3926
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