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CAS No.: | 75062-54-3 |
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Name: | N-Tosyl-L-alanine 3-indoxyl ester |
Molecular Structure: | |
Formula: | C18H18N2O4S |
Molecular Weight: | 358.4115 |
Synonyms: | N-[(4-Methylphenyl)sulfonyl]-L-alanine 1H-indol-3-yl ester; |
EINECS: | 278-064-6 |
Density: | 1.339 g/cm3 |
Melting Point: | 38-39oC |
Boiling Point: | 577.9 °C at 760 mmHg |
Flash Point: | 303.3 °C |
PSA: | 96.64000 |
LogP: | 4.22040 |
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The N-Tosyl-L-alanine 3-indoxyl ester, with the CAS registry number of 75062-54-3, is also known as N-[(4-Methylphenyl)sulfonyl]-L-alanine 1H-indol-3-yl ester. It belongs to the product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives. Its EINECS registry number is 278-064-6. This chemical's molecular formula is C18H18N2O4S and molecular weight is 358.41. What's more, its IUPAC name is 1H-Indol-3-yl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
Physical properties about the N-Tosyl-L-alanine 3-indoxyl ester are: (1) ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 96.64 Å2; (9)Index of Refraction: 1.634; (10)Molar Refractivity: 95.76 cm3; (11)Molar Volume: 267.6 cm3; (12)Surface Tension: 56.4 dyne/cm; (13)Density: 1.339 g/cm3; (14)Flash Point: 303.3 °C; (15)Enthalpy of Vaporization: 86.5 kJ/mol; (16)Boiling Point: 577.9 °C at 760 mmHg; (17)Vapour Pressure: 2.37E-13 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:Cc1ccc(cc1)S(=O)(=O)N[C@@H](C)C(=O)Oc3cnc2ccccc23
(2) InChI:InChI=1/C18H18N2O4S/c1-12-7-9-14(10-8-12)25(22,23)20-13(2)18(21)24-17-11-19-16-6-4-3-5-15(16)17/h3-11,13,19-20H,1-2H3/t13-/m0/s1
(3) InChIKey:CBIVSVOVPJAVRE-ZDUSSCGKBO