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2-Methylphenyl-L-alanine

  • Name 2-Methylphenyl-L-alanine
  • EINECS145-896-5
  • CAS No. 80126-53-0
  • Density1.165 g/cm3
  • PSA49.33000
  • LogP1.95300
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC10H13NO2
  • Boiling Point326.2 °C at 760 mmHg
  • Molecular Weight179.219
  • Flash Point151.1 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 80126-53-0 (2-Methylphenyl-L-alanine)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi
  • Article Data7

2-Methylphenyl-L-alanine Synthetic route

2-Oxo-3-o-tolyl-propionic acid anion

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
With L-glutamic acid; pyridoxal 5'-phosphate In water at 40℃; for 12h; E.coli Aspartate transaminase, pH 8;30%
939-57-1, 2373-76-4, 41397-71-1

(E)-3-(2-methylphenyl)acrylic acid

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
With carbon dioxide; Taxus chinensis phenylalanine aminomutase; ammonia In water pH=10; Kinetics; Enzymatic reaction; optical yield given as %ee; enantioselective reaction;
With ammonia at 30℃; for 17h; pH=10; Time; Reagent/catalyst;n/a
1111643-38-9

2-([(18)F]-fluoromethyl)-L-phenylalanine

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
With water at 50℃; pH=7;
2373-76-4

2-methylcinnamic acid

A

736131-48-9

(S)-3-amino-3-(2-methylphenyl)propionic acid

B

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
With ammonium bisulphate; EncP-E293M variant at 55℃; for 22h; pH=8.3; Enzymatic reaction; stereoselective reaction;A n/a
B n/a
2373-76-4

2-methylcinnamic acid

A

(R)-3-amino-3-(2-methylphenyl)propionic acid

B

736131-48-9

(S)-3-amino-3-(2-methylphenyl)propionic acid

C

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
With ammonium bisulphate; EncP wild type enzyme at 55℃; for 22h; pH=8.3; Enzymatic reaction; stereoselective reaction;A n/a
B n/a
C n/a
68208-16-2

3-amino-3-(2-methylphenyl)propanoic acid

A

(R)-3-amino-3-(2-methylphenyl)propionic acid

B

939-57-1, 2373-76-4, 41397-71-1

(E)-3-(2-methylphenyl)acrylic acid

C

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
With phenylalanine ammonia α-lyase from Anabaena variabilis; phenylalanine ammonia lyase from Streptomyces maritimus In aq. buffer at 30℃; for 24h; pH=8; Reagent/catalyst; Resolution of racemate; Enzymatic reaction; enantioselective reaction;
939-57-1, 2373-76-4, 41397-71-1

(E)-3-(2-methylphenyl)acrylic acid

A

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

B

2-(fluoromethyl)-D-phenylalanine

Conditions
ConditionsYield
Stage #1: (E)-3-(2-methylphenyl)acrylic acid With ammonium hydroxide; phenylalanine ammonia-lyase from Anabaena variabilis N347A mutant In aq. buffer at 35℃; for 12h; pH=8.5;
Stage #2: With borane-ammonia complex; L-amino acid deaminase from Proteus mirabilis In aq. buffer at 35℃; for 12h; pH=8.5; stereoselective reaction;
A n/a
B n/a
22888-51-3

2-amino-3-(2-methylphenyl)propanoic acid

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: phenylalanine ammonia-lyase from Pseudozyma antarctica yeast / aq. buffer / 168 h / 30 °C / pH 8.5 / Resolution of racemate
2: ammonia / 17 h / 30 °C / pH 10
View Scheme
24424-99-5

di-tert-butyl dicarbonate

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

80102-29-0, 139558-50-2, 114873-05-1

Nα-tert-butyloxycarbonyl-2'-methyl-L-phenylalanine

Conditions
ConditionsYield
With triethylamine In 1,4-dioxane; water at 20℃; for 2h;89.2%
66-71-7

1,10-Phenanthroline

sodium perchlorate

80126-53-0

(S)-2-amino-3-(o-tolyl)propanoic acid

palladium dichloride

[Pd(L-(o-methyl)phenylalaninate)(1,10-phenanthroline)]ClO4

Conditions
ConditionsYield
With NaOH; HCl In hydrogenchloride; methanol addn. of 2 equiv. aminoacid to PdCl2 (in 1 M HCl), pH-adjustment to 6-7 (aq. NaOH), addn. of 1 equiv. phenanthroline (in aq. MeOH), stirring at 40°C overnight, pptn. on addn. of aq. NaClO4;89%

2-Methylphenyl-L-alanine Specification

The 2-Methylphenyl-L-alanine, also known as L-2-Methylphenylalanine, is the organic compound with the formula C10H13NO2. It belongs to the product categories of Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Amino Acid Derivatives; a-Amino. With the CAS registry number 80126-53-0, its IUPAC name is called (2S)-2-amino-3-(2-methylphenyl)propanoic acid. When you are using this chemical, please be cautious about it. This chemical may cause inflammation to the skin or other mucous membranes. The product should be sealed and stored in cool and dry place. What's more, it should be protected from strong oxides.

Physical properties of 2-Methylphenyl-L-alanine: (1)ACD/LogP: 1.57; (2)ACD/LogD (pH 5.5): -0.93; (3)ACD/LogD (pH 7.4): -0.93; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 50.31 cm3; (13)Molar Volume: 153.7 cm3; (14)Surface Tension: 50.3 dyne/cm; (15)Density: 1.165 g/cm3; (16)Flash Point: 151.1 °C; (17)Enthalpy of Vaporization: 60 kJ/mol; (18)Boiling Point: 326.2 °C at 760 mmHg; (19)Vapour Pressure: 8.9E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1CC(C(=O)O)N
(2)Isomeric SMILES: CC1=CC=CC=C1C[C@@H](C(=O)O)N
(3)InChI: InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
(4)InChIKey: NHBKDLSKDKUGSB-VIFPVBQESA-N

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