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CAS No.: | 21691-41-8 |
---|---|
Name: | Z-MEALA-OH |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C12H15NO4 |
Molecular Weight: | 237.255 |
Synonyms: | Alanine, 2-methyl-N-[(phenylmethoxy)carbonyl]-; |
EINECS: | 1533716-785-6 |
Density: | 1.215 g/cm3 |
Melting Point: | 54-56ºC |
Boiling Point: | 423 °C at 760 mmHg |
Flash Point: | 209.6 °C |
PSA: | 66.84000 |
LogP: | 1.72810 |
The L-Alanine,N-methyl-N-[(phenylmethoxy)carbonyl]-, with the CAS registry number of 21691-41-8, is also known as Alanine, 2-methyl-N-[(phenylmethoxy)carbonyl]-. This chemical's molecular formula is C12H15NO4 and molecular weight is 237.25. What's more, its IUPAC name is 2-[Methyl(phenylmethoxycarbonyl)amino]propanoic acid.
Physical properties about the L-Alanine,N-methyl-N-[(phenylmethoxy)carbonyl]- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.63; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 55.84 Å2; (12)Index of Refraction: 1.539; (13)Molar Refractivity: 61.23 cm3; (14)Molar Volume: 195.2 cm3; (15)Surface Tension: 47.5 dyne/cm; (16)Density: 1.215 g/cm3; (17)Flash Point: 209.6 °C; (18)Enthalpy of Vaporization: 71.4 kJ/mol; (19)Boiling Point: 423 °C at 760 mmHg; (20)Vapour Pressure: 6.56E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(NC(=O)OCc1ccccc1)(C)C
(2) InChI: InChI=1/C12H15NO4/c1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15)
(3) InChIKey: QKVCSJBBYNYZNM-UHFFFAOYAK