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[ CAS No. 51871-62-6 ] {[proInfo.proName]}

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Chemical Structure| 51871-62-6
Chemical Structure| 51871-62-6
Structure of 51871-62-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 51871-62-6 ]

CAS No. :51871-62-6 MDL No. :MFCD01076271
Formula : C15H21NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ACKWQHCPHJQANL-LBPRGKRZSA-N
M.W : 279.33 Pubchem ID :2761538
Synonyms :

Calculated chemistry of [ 51871-62-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.15
TPSA : 75.63 ?2

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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.433 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -3.68
Solubility : 0.0581 mg/ml ; 0.000208 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.58
Solubility : 0.0738 mg/ml ; 0.000264 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.75

Safety of [ 51871-62-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 51871-62-6 ]

* 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 [ 51871-62-6 ]

[ 51871-62-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 141403-49-8 ]
  • [ 51871-62-6 ]
  • 2
  • [ 51871-62-6 ]
  • [ 15099-85-1 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; In dichloromethane; at 20℃; for 2h; [00293] (S)-3-Amino-4-phenylbutanoic acid: (S)-3-(tert-Butoxycarbonyl)-4- phenylbutanoic acid (Ig, 3.58 mmol) was dissolved in 20 mL DCM and 6 mL TFA was added at room temperature. The mixture was stirred for 2 hours and the mixture was azeotroped 3 times with 25 mL toluene (each). The product thus obtained was used without further purification in the next step. LCMS (API-ES) m/z (%): 179.1 (100%, M++H).
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