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CAS No.: | 1991-87-3 |
---|---|
Name: | 4-Methylphenyl-L-alanine |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C10H13NO2 |
Molecular Weight: | 179.219 |
Synonyms: | Alanine,3-p-tolyl-, L- (8CI);(S)-2-Amino-3-(p-tolyl)propanoic acid;L-4-Methylphenylalanine;L-4'-Methylphenylalanine;p-Methyl-L-phenylalanine; |
Density: | 1.165 g/cm3 |
Melting Point: | 271 °C(dec.) |
Boiling Point: | 323.5 °C at 760 mmHg |
Flash Point: | 149.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-28 |
PSA: | 63.32000 |
LogP: | 1.64970 |
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The 4-Methylphenyl-L-alanine, with the CAS registry number 1991-87-3, has the systematic name of 4-methyl-L-phenylalanine. And the molecular formula of this chemical is C10H13NO2. It is also called (2S)-2-amino-3-(4-methylphenyl)propanoic acid, and belongs to the following product categories: Amino Acids; Phenylalanine analogs and other aromatic alpha amino acids; Phenylalanine [Phe, F]; Unusual Amino Acids; α-amino.
The physical properties of 4-Methylphenyl-L-alanine are as following: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -0.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 50.31 cm3; (15)Molar Volume: 153.7 cm3; (16)Polarizability: 19.94×10-24cm3; (17)Surface Tension: 50.3 dyne/cm; (18)Density: 1.165 g/cm3; (19)Flash Point: 149.5 °C; (20)Enthalpy of Vaporization: 59.69 kJ/mol; (21)Boiling Point: 323.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000107 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N)Cc1ccc(cc1)C
(2)InChI: InChI=1/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
(3)InChIKey: DQLHSFUMICQIMB-VIFPVBQEBY