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Cas Database |
| Name |
N-Acetyl-L-phenylalanine |
EINECS | 217-959-8 |
| CAS No. | 2018-61-3 | Density | 1.199 g/cm3 |
| PSA | 66.40000 | LogP | 1.20930 |
| Solubility | N/A | Melting Point |
171-173 °C(lit.) |
| Formula | C11H13NO3 | Boiling Point | 453.9 °C at 760 mmHg |
| Molecular Weight | 207.229 | Flash Point | 228.3 °C |
| Transport Information | N/A | Appearance | white to off-white fine cryst. powder or needles |
| Safety | 24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Acetylphenylalanine;(2S)-2-acetamido-3-phenyl-propanoic acid;Alanine, N-acetyl-3-phenyl-, L-;L-N-Acetylphenylalanine;Ac-Phe-OH;L-Phenylalanine, N-acetyl-;(2S)-2-acetamido-3-phenyl-propanoate;N-Acetyl-3-phenyl-L-alanine;Acetyl-L-phenylalanine;N-Acetylphenylalanine;Alanine, N-acetyl-3-phenyl-, L- (8CI);H-Phe-OH; |
Article Data | 281 |
N-Acetyl-L-phenylalanine Synthetic route
- 55065-02-6, 64590-80-3, 5469-45-4
N-acetamido cinnamic acid
- 2018-61-3
(S)-2-acetylamino-3-phenylpropanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen; rhodium(I)-bis(1,5-cyclooctadiene) tetrafluoroborate; triethylamine; (2R,2'R)-bis(diphenylphosphino)-(1R,1'R)-dicyclopentane In tetrahydrofuran at 20℃; under 750.075 Torr; for 24h; | 100% |
| With hydrogen; (1+)*BF4(1-) In ethanol; benzene under 20 Torr; | 99% |
| With hydrogen; Rh(nbd)(1)BF4 In dichloromethane at 50℃; under 38787.1 Torr; for 12h; | 99% |
- 52386-78-4
N-acetyl dehydrophenylalanine methyl ester
- 2018-61-3
(S)-2-acetylamino-3-phenylpropanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen; bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate In methanol at 22℃; under 38000 Torr; | 100% |
| Conditions | Yield |
|---|---|
| With ammonium bicarbonate; water In dichloromethane for 12h; α-chymotrypsin; | 100% |
| With caesium carbonate In methanol; water for 24h; | 99% |
| With caesium carbonate In methanol; water for 24h; Product distribution; other alcohols; | 99% |
| With α-chymotrypsin In water at 25℃; Rate constant; pH 7.0-7.8; | |
| With bis-Tris propane buffer; calcium chloride at 25℃; Rate constant; |
| Conditions | Yield |
|---|---|
| In water for 0.0666667h; Irradiation; | 98% |
| With sodium hydroxide In water pH=10; Cooling with ice; | 93% |
| With sodium hydroxide In water at 20℃; for 3h; pH=8; Concentration; | 93% |
| Conditions | Yield |
|---|---|
| With magnesium iodide In tetrahydrofuran at 120℃; for 1h; Inert atmosphere; Microwave irradiation; Sealed tube; chemoselective reaction; | 98% |
| With sodium carbonate In methanol; water for 4h; | 88% |
| With sodium carbonate In methanol; water for 4h; Product distribution; other alkali carbonates; | 88% |
| With water In N,N-dimethyl-formamide carbonate buffer (pH=10.5); α-chymotrypsin-cat. hydrolysis (spec. activity); |
| Conditions | Yield |
|---|---|
| In water at 110℃; for 0.0833333h; Microwave irradiation; Green chemistry; chemoselective reaction; | 97% |
| With pyridine at 20℃; | 84.6% |
- 55065-02-6, 64590-80-3, 5469-45-4
N-acetamido cinnamic acid
- 2018-61-3
(S)-2-acetylamino-3-phenylpropanoic acid
| Conditions | Yield |
|---|---|
| With hydrogen In tetrahydrofuran | 97% |
| Conditions | Yield |
|---|---|
| With hydrogen In methanol; benzene | 96.2% |
- 21156-62-7, 3618-96-0, 62436-70-8
N-acetylphenylalanine methyl ester
- 2018-61-3
(S)-2-acetylamino-3-phenylpropanoic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water Alcalase, pH 7.5; | 93.7% |
| With cross-linked yeast cells (Saccharomyces cerevisiae); water In dimethyl sulfoxide at 30℃; for 48h; |
- 21156-62-7, 3618-96-0, 62436-70-8
N-acetylphenylalanine methyl ester
A
- 2018-61-3
(S)-2-acetylamino-3-phenylpropanoic acid
B
- 21156-62-7
(R)-N-acetylphenylalanine methyl ester
| Conditions | Yield |
|---|---|
| With sodium hydroxide; phosphate buffer; pronase EC 3.4.24.4 In tetrahydrofuran Ambient temperature; | A 86% B 93% |
| Yield given. Yields of byproduct given; | |
| With Lecitase Ultra; water; calcium chloride at 30℃; for 12h; pH=8.5; aq. buffer; Enzymatic reaction; enantioselective reaction; |
N-Acetyl-L-phenylalanine Chemical Properties
Molecule structure of N-Acetyl-L-phenylalanine (CAS NO.2018-61-3):
IUPAC Name: (2S)-2-Acetamido-3-phenylpropanoic acid
Molecular Weight: 207.22582 g/mol
Molecular Formula: C11H13NO3
Density: 1.199 g/cm3
Melting Point: 171-173 °C(lit.)
Boiling Point: 453.9 °C at 760 mmHg
Flash Point: 228.3 °C
Index of Refraction: 1.547
Molar Refractivity: 54.84 cm3
Molar Volume: 172.7 cm3
Surface Tension: 48.3 dyne/cm
Enthalpy of Vaporization: 75.18 kJ/mol
Vapour Pressure: 4.96E-09 mmHg at 25 °C
XLogP3: 0.6
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Tautomer Count: 2
Exact Mass: 207.089543
MonoIsotopic Mass: 207.089543
Topological Polar Surface Area: 66.4
Heavy Atom Count: 15
Canonical SMILES: CC(=O)NC(CC1=CC=CC=C1)C(=O)O
Isomeric SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
EINECS: 217-959-8
Product Categories: Amino Acids Derivatives; chiral; Amino Acid Derivatives; Amino Acids; Phenylalanine [Phe, F]; Amino Acids and Derivatives; Ac-Amino Acids; Amino Acids (N-Protected); Biochemistry; N-Acetyl-Amino acid series; Amino Acid Derivatives; Peptide Synthesis; Phenylalanine
N-Acetyl-L-phenylalanine Safety Profile
Safety Statements of N-Acetyl-L-phenylalanine (CAS NO.2018-61-3): 24/25
S24/25: Avoid contact with skin and eyes.
WGK Germany: 3
N-Acetyl-L-phenylalanine Specification
N-Acetyl-L-phenylalanine (CAS NO.2018-61-3) is also named as Acetyl-L-phenylalanine ; Acetylphenylalanine ; L-N-Acetylphenylalanine ; N-Acetylphenylalanine ; NSC 45699 ; Alanine, N-acetyl-3-phenyl-, L- (8CI) ; L-Phenylalanine, N-acetyl- ; N-Acetyl-3-phenyl-L-alanine . It is white to off-white fine cryst. powder or needles.
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