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[ CAS No. 135112-27-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135112-27-5
Chemical Structure| 135112-27-5
Structure of 135112-27-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135112-27-5 ]

CAS No. :135112-27-5 MDL No. :MFCD00080268
Formula : C19H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XQIRYUNKLVPVRR-KRWDZBQOSA-N
M.W : 325.36 Pubchem ID :853016
Synonyms :

Calculated chemistry of [ 135112-27-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 89.98
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.031 mg/ml ; 0.0000954 mol/l
Class : Moderately soluble
Log S (Ali) : -4.85
Solubility : 0.00455 mg/ml ; 0.000014 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.29
Solubility : 0.00166 mg/ml ; 0.00000511 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.67

Safety of [ 135112-27-5 ]

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 [ 135112-27-5 ]

* 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 [ 135112-27-5 ]
  • Downstream synthetic route of [ 135112-27-5 ]

[ 135112-27-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1492-24-6 ]
  • [ 82911-69-1 ]
  • [ 135112-27-5 ]
YieldReaction ConditionsOperation in experiment
135g With sodium hydrogencarbonate In tetrahydrofuran; water at 20 - 25℃; for 5 h; The L-2-Aminobutyric acid (50.Og) and NaHCO3 (81.5g) was dissolved in water (750mL) at 20-25°C. Slowly Fmoc-OSu solution [171.7g of FMOC-OSU was dissolved in 1050 ml of THFj was added to the reaction mixture and stir for 5 hour. After reaction completion the reaction mixture was acidified with diluted HC1 up to pH<1.0 Filtered the obtained solid and dried.The obtained crude compound was recrystallized with toluene and dried to get the title compound. Yield: 135g;HPLC purity: 99.7percent
Reference: [1] Patent: WO2018/198131, 2018, A1, . Location in patent: Page/Page column 11
  • 2
  • [ 910126-28-2 ]
  • [ 70672-05-8 ]
  • [ 135112-27-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 17, p. 4488 - 4491
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