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[ CAS No. 7524-50-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7524-50-7
Chemical Structure| 7524-50-7
Structure of 7524-50-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7524-50-7 ]

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Product Details of [ 7524-50-7 ]

CAS No. :7524-50-7 MDL No. :MFCD00012489
Formula : C10H14ClNO2 Boiling Point : -
Linear Structure Formula :[H3NCH(CH2C6H5)C(O)OCH3]Cl InChI Key :SWVMLNPDTIFDDY-FVGYRXGTSA-N
M.W : 215.68 Pubchem ID :75736
Synonyms :
H-Phe-OMe.hydrochloride
Chemical Name :H-Phe-OMe.HCl

Calculated chemistry of [ 7524-50-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
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 : 56.79
TPSA : 52.32 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.55 mg/ml ; 0.00718 mol/l
Class : Soluble
Log S (Ali) : -2.15
Solubility : 1.51 mg/ml ; 0.00701 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.586 mg/ml ; 0.00272 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 7524-50-7 ]

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 [ 7524-50-7 ]

* 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 [ 7524-50-7 ]

[ 7524-50-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 13122-90-2 ]
  • [ 7524-50-7 ]
  • [ 53558-75-1 ]
  • 2
  • [ 7524-50-7 ]
  • [ 53308-95-5 ]
  • (S)-2-((S)-2-tert-Butoxycarbonylamino-pentanoylamino)-3-phenyl-propionic acid methyl ester [ No CAS ]
  • 3
  • [ 6404-26-8 ]
  • [ 7524-50-7 ]
  • N-(1-(S)-methoxycarbonyl-2-phenylethyl)-N-α-(tert-butyloxycarbonyl)-N-ω-acetyl-lysinamide [ No CAS ]
  • 4
  • [ 96-81-1 ]
  • [ 7524-50-7 ]
  • N-acetyl-L-valyl-L-phenylalanine methyl ester [ No CAS ]
  • 5
  • [ 7524-50-7 ]
  • [ 65632-62-4 ]
  • benzyl 3-((S)-1-methoxy-1-oxo-3-phenylpropan-2-ylcarbamoyl)piperazine-1-carboxylate [ No CAS ]
  • 6
  • [ 7524-50-7 ]
  • [ 141403-49-8 ]
  • 8
  • [ 7524-50-7 ]
  • [ 52558-24-4 ]
  • [ 1365292-05-2 ]
  • 9
  • [ 7524-50-7 ]
  • [ 745017-94-1 ]
  • 10
  • [ 51586-20-0 ]
  • [ 7524-50-7 ]
  • [ 530-62-1 ]
  • C20H24N2O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: To a solution of N,N'-carbonyldiimidazole (CDI, 1.64g, 10.1mmol) in DMF (8mL) and acetonitrile (40mL) was added l-phenylalanine methyl ester hydrochloride (2.0g, 9.3mmol) in portions. The solution was stirred at room temperature for 2h. Benzylamine (1g, 9.3mmol) was then added, followed by the addition of triethylamine (1.72mL, 18.6mmol), and the aggregation system began to become clear. The reaction mixture was stirred at room temperature for 24h until completion as monitored by TLC, and then concentrated under reduced pressure. The residue was dissolved in ethyl acetate (50mL) and washed with brine (50mL×3), dried over anhydrous Na2SO4 and concentrated in vacuo. The crude material was recrystallized from ethyl acetate to afford the product I-1a as a white solid (1.22g, 43% yield);
  • 11
  • [ 51146-57-7 ]
  • [ 7524-50-7 ]
  • (2-(4-isobutylphenyl)propanoyl)-L-phenylalanine [ No CAS ]
  • 13
  • [ 38871-41-9 ]
  • [ 7524-50-7 ]
  • C19H19NO5 [ No CAS ]
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