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[ CAS No. 3417-91-2 ] {[proInfo.proName]}

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Chemical Structure| 3417-91-2
Chemical Structure| 3417-91-2
Structure of 3417-91-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3417-91-2 ]

CAS No. :3417-91-2 MDL No. :MFCD00012607
Formula : C10H14ClNO3 Boiling Point : -
Linear Structure Formula :H3NCH(CH2C6H4OH)COOCH3Cl InChI Key :-
M.W : 231.68 Pubchem ID :-
Synonyms :
H-Tyr-OMe.HCl
Chemical Name :H-Tyr-OMe.HCl

Calculated chemistry of [ 3417-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.81
TPSA : 72.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.34 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -2.21
Solubility : 1.44 mg/ml ; 0.00623 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 2.33 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 3417-91-2 ]

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 [ 3417-91-2 ]

* 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 [ 3417-91-2 ]

[ 3417-91-2 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 3417-91-2 ]
  • [ 4985-46-0 ]
YieldReaction ConditionsOperation in experiment
86% With ammonium hydroxide; at 20℃; for 4h; L-tyrosine methyl ester hydrochloride (1.16 g, 5 mmol) and concentrated aqueous ammonia (40 mL) were added to a 50 ml reaction vessel and stirred for 4 h at room temperature. Rotary evaporation of ammonia, spin dry, with anhydrous ethanol (20mL × 2) with water, column chromatography (silica gel, 200-300 mesh; exhibition Preparative, ethyl acetate: methanol: aqueous ammonia = 300: 10: 15) gave L-tyrosinamide in 86% yield.
  • 2
  • [ 3417-91-2 ]
  • [ 64205-12-5 ]
  • Z-D-Tyr-L-Tyr-OMe [ No CAS ]
  • 3
  • [ 20806-43-3 ]
  • [ 3417-91-2 ]
  • [ 105949-05-1 ]
  • 4
  • [ 3417-91-2 ]
  • [ 83345-46-4 ]
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[ 3417-91-2 ]

Chemical Structure| 857665-74-8

A1465826[ 857665-74-8 ]

L-Tyrosine methyl ester (phenyl-13C6) hydrochloride

Reason: Stable Isotope

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