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| CAS No.: | 143322-56-9 |
|---|---|
| Name: | (R)-5-BROMO-3-[(1-METHYL-2-PYRROLIDINYL)METHYL]-1H-INDOLE |
| Molecular Structure: | |
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| Formula: | C21H19BrN2O3 |
| Molecular Weight: | 427.297 |
| Synonyms: | 1-Pyrrolidinecarboxylicacid, 2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (R)-;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]pyrrolidine-1-carboxylate; |
| Density: | 1.506 g/cm3 |
| Boiling Point: | 604.998 °C at 760 mmHg |
| Flash Point: | 319.692 °C |
| Appearance: | White solid |
| PSA: | 62.40000 |
| LogP: | 4.85220 |
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- Total:21 Page 1 of 1 1
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Specification
The (R)-2-[(5-Bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylic acid benzyl ester with the CAS number 143322-56-9 is also called 1-Pyrrolidinecarboxylic acid,2-[(5-bromo-1H-indol-3-yl)carbonyl]-, phenylmethyl ester, (2R)-. The systematic name is benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)carbonyl]pyrrolidine-1-carboxylate. Its molecular formula is C21H19BrN2O3.
The properties of the (R)-2-[(5-Bromo-1H-indol-3-yl)carbonyl]-1-pyrrolidinecarboxylic acid benzyl ester are: (1)ACD/LogP: 4.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.31; (4)ACD/LogD (pH 7.4): 4.31; (5)ACD/BCF (pH 5.5): 1119.37; (6)ACD/BCF (pH 7.4): 1119.37; (7)ACD/KOC (pH 5.5): 5297.29; (8)ACD/KOC (pH 7.4): 5297.29; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.54 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 107.06 cm3; (15)Molar Volume: 283.7 cm3; (16)Polarizability: 42.44×10-24cm3; (17)Surface Tension: 63.4 dyne/cm; (18)Enthalpy of Vaporization: 89.96 kJ/mol; (19)Vapour Pressure: 1.38×10-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2CCC[C@@H]2C(=O)c4c3cc(Br)ccc3nc4
(2)InChI: InChI=1/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m1/s1
(3)InChIKey: CWHKVBJSRGJFFN-LJQANCHMBD