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| CAS No.: | 99740-00-8 |
|---|---|
| Name: | 3-(N-Tosyl-L-alaninyloxy)-5-phenylpyrrole |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C20H20N2O4S |
| Molecular Weight: | 384.456 |
| Synonyms: | 5-Phenyl-3-pyrrolyl N-tosyl-L-alaninate;5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]-L-alaninate;5-Phenylpyrrol-3-yl (2S)-2-{[(4-methylphenyl)sulfonyl]amino}propanoate; |
| Density: | 1.287 g/cm3 |
| Melting Point: | 153-155 °C |
| Boiling Point: | 613.3 °C at 760 mmHg |
| Flash Point: | 324.7 °C |
| PSA: | 96.64000 |
| LogP: | 4.73420 |
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Specification
The L-Alanine,N-[(4-methylphenyl)sulfonyl]-, 5-phenyl-1H-pyrrol-3-yl ester with CAS registry number of 99740-00-8 is also known as 5-Phenyl-3-pyrrolyl N-tosyl-L-alaninate. The systematic name is 5-Phenyl-1H-pyrrol-3-yl N-[(4-methylphenyl)sulfonyl]-L-alaninate. In addition, the formula is and the molecular weight is 384.45.
Physical properties about L-Alanine,N-[(4-methylphenyl)sulfonyl]-, 5-phenyl-1H-pyrrol-3-yl ester are: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.8; (4)ACD/LogD (pH 7.4): 3.79; (5)ACD/BCF (pH 5.5): 454.87; (6)ACD/BCF (pH 7.4): 447.34; (7)ACD/KOC (pH 5.5): 2780.32; (8)ACD/KOC (pH 7.4): 2734.26; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 102.91 cm3; (14)Molar Volume: 298.8 cm3; (15)Surface Tension: 51.5 dyne/cm; (16)Density: 1.286 g/cm3; (17)Flash Point: 324.7 °C; (18)Enthalpy of Vaporization: 91.02 kJ/mol; (19)Boiling Point: 613.3 °C at 760 mmHg; (20)Vapour Pressure: 5.63E-15 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES:O=C(Oc1cc(nc1)c2ccccc2)[C@H](C)NS(=O)(=O)c3ccc(C)cc3
2. Std. InChI:InChI=1S/C20H20N2O4S/c1-14-8-10-18(11-9-14)27(24,25)22-15(2)20(23)26-17-12-19(21-13-17)16-6-4-3-5-7-16/h3-13,15,21-22H,1-2H3/t15-/m0/s1
3. Std. InChIKey:VZALJYJCTCKOHO-HNNXBMFYSA-N