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[ CAS No. 53292-89-0 ] {[proInfo.proName]}

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Chemical Structure| 53292-89-0
Chemical Structure| 53292-89-0
Structure of 53292-89-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53292-89-0 ]

CAS No. :53292-89-0 MDL No. :MFCD01862293
Formula : C12H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KXMRDHPZQHAXML-UHFFFAOYSA-N
M.W : 243.30 Pubchem ID :2755996
Synonyms :

Calculated chemistry of [ 53292-89-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.97
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 1.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.9 mg/ml ; 0.00779 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.283 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.42
Solubility : 9.29 mg/ml ; 0.0382 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 53292-89-0 ]

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 [ 53292-89-0 ]

* 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.

  • Downstream synthetic route of [ 53292-89-0 ]

[ 53292-89-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 53292-90-3 ]
  • 2-((trans)-4-((tert-butoxycarbonyl)amino)cyclohexyl)acetic acid [ No CAS ]
  • 2
  • [ 53292-89-0 ]
  • [ 1208319-27-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene / 4 h / 105 °C 1.2: 7 h / -10 - -5 °C 1.3: 16 h / 20 - 25 °C 2.1: sodium sulfite / ethanol; water / 24 h / 75 - 85 °C 3.1: pyridine; oxalyl dichloride / acetonitrile / 3 h / 5 - 10 °C 3.2: 0 - 10 °C 4.1: hydrogenchloride / water / 10 h / 95 - 98 °C 4.2: 30 h / 65 °C 5.1: pyrographite / ethanol / 78 - 80 °C
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