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[ CAS No. 2577-90-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2577-90-4
Chemical Structure| 2577-90-4
Structure of 2577-90-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2577-90-4 ]

CAS No. :2577-90-4 MDL No. :MFCD00800359
Formula : C10H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VSDUZFOSJDMAFZ-VIFPVBQESA-N
M.W : 179.22 Pubchem ID :736234
Synonyms :

Calculated chemistry of [ 2577-90-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.82
TPSA : 52.32 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : 0.73
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.44
Solubility : 6.53 mg/ml ; 0.0365 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 8.49 mg/ml ; 0.0474 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.487 mg/ml ; 0.00272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 2577-90-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2577-90-4 ]

* 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 [ 2577-90-4 ]
  • Downstream synthetic route of [ 2577-90-4 ]

[ 2577-90-4 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 2577-90-4 ]
  • [ 7535-56-0 ]
Reference: [1] Chemische Berichte, 1964, vol. 97, p. 1819 - 1828
  • 2
  • [ 2577-90-4 ]
  • [ 5241-58-7 ]
YieldReaction ConditionsOperation in experiment
48 g With ammonium hydroxide In methanol; water at 20℃; for 72 h; Inert atmosphere Into a 1000 mE 24/40 joint single neck round bottomed flask equipped with a stir bar under nitrogen sparge was added a solution comprising 45.7 grams of (5)-Phenylalanine methyl ester (0.255 mol) in 200 mE MeOH. Aqueous NH4OH (28-30percent, 200 mE) was then added dropwise over approximately 20 minutes. The reaction was stirred 72 h under N2 atmosphere, and then concentrated under vacuum (.-5 -10 mm Hg) on a rotovap (l3uchi Rotovapor R-124, I3UCHI Eabortecimik AG, Switzerland). The residue was dissolved in water (250 mE) at RT and extracted with CH2C12 (5x500 mE) using a separatory thnnd. The organic layers were combined into a 4 E Erlenmeyer flask, dried (anhydrous Na2504), filtered to remove drying agent and concentrated via rotovap under vacuum (5-10mm Hg) to provide a white solid; 48 grams.
Reference: [1] Synthetic Communications, 1996, vol. 26, # 20, p. 3865 - 3868
[2] Biochemical Journal, 1954, vol. 57, p. 538,539
[3] Patent: US2017/57911, 2017, A1, . Location in patent: Paragraph 0060; 0139; 0141
  • 3
  • [ 2577-90-4 ]
  • [ 13122-90-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 4, p. 1102 - 1106
[2] Organic Letters, 2004, vol. 6, # 20, p. 3433 - 3436
[3] Soft Matter, 2012, vol. 8, # 20, p. 5621 - 5628
[4] Chemistry - An Asian Journal, 2013, vol. 8, # 1, p. 113 - 120
[5] Patent: WO2016/181408, 2016, A2,
[6] Angewandte Chemie - International Edition, 2017, vol. 56, # 43, p. 13288 - 13292[7] Angew. Chem., 2017, vol. 129, p. 13473 - 13477,5
  • 4
  • [ 2577-90-4 ]
  • [ 59830-60-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 18, p. 4486 - 4489
  • 5
  • [ 2577-90-4 ]
  • [ 53267-93-9 ]
  • [ 37169-36-1 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 74, p. 60354 - 60364
  • 6
  • [ 2577-90-4 ]
  • [ 132278-63-8 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 1, p. 143 - 146
  • 7
  • [ 15761-39-4 ]
  • [ 2577-90-4 ]
  • [ 52071-65-5 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 7, p. 1444 - 1449
  • 8
  • [ 2577-90-4 ]
  • [ 52071-65-5 ]
Reference: [1] Tetrahedron, 2013, vol. 69, # 25, p. 5136 - 5143
  • 9
  • [ 2577-90-4 ]
  • [ 141403-49-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 23, p. 3976 - 3985
  • 10
  • [ 2577-90-4 ]
  • [ 3182-95-4 ]
  • [ 131288-67-0 ]
Reference: [1] Advanced Synthesis and Catalysis, 2001, vol. 343, # 8, p. 802 - 808
  • 11
  • [ 2577-90-4 ]
  • [ 114457-94-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4365 - 4377
  • 12
  • [ 2577-90-4 ]
  • [ 205393-22-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 13, p. 4365 - 4377
  • 13
  • [ 2577-90-4 ]
  • [ 868539-96-2 ]
Reference: [1] Patent: KR2015/131405, 2015, A,
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