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| CAS No.: | 87679-71-8 |
|---|---|
| Name: | Trandolaprilat |
| Molecular Structure: | |
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| Formula: | C22H30N2O5 |
| Molecular Weight: | 402.484 |
| Synonyms: | 1H-Indole-2-carboxylicacid, 1-[2-[(1-carboxy-3-phenylpropyl)amino]-1-oxopropyl]octahydro-,[2S-[1[R*(R*)],2a,3aa,7ab]]-;RU 44403;Trandolaprilat;Trandolaprilate; |
| Density: | 1.247 g/cm3 |
| Melting Point: | 132-134°C |
| Boiling Point: | 640.5 °C at 760 mmHg |
| Flash Point: | 341.2 °C |
| Appearance: | pale yellow solid |
| PSA: | 106.94000 |
| LogP: | 2.62360 |
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- Total:26 Page 1 of 1 1
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Specification
This chemical is called Trandolaprilat, and its systematic name is (2S,3aR,7aS)-1-[(2S)-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}propanoyl]octahydro-1H-indole-2-carboxylic acid (non-preferred name). With the molecular formula of C22H30N2O5, its molecular weight is 402.48 . The CAS registry number of this chemical is 87679-71-8, and its product categories are Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Isotope Labeled Compounds; Trandolapril. In additon, this chemical is pale yellow solid.
Other characteristics of the Trandolaprilat can be summarised as followings: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 8; (10)Polar Surface Area: 76.15 Å2; (11)Index of Refraction: 1.574; (12)Molar Refractivity: 106.55 cm3; (13)Molar Volume: 322.6 cm3; (14)Polarizability: 42.24×10-24cm3; (15)Surface Tension: 55.2 dyne/cm; (16)Density: 1.247 g/cm3; (17)Flash Point: 341.2 °C; (18)Enthalpy of Vaporization: 99.39 kJ/mol; (19)Boiling Point: 640.5 °C at 760 mmHg; (20)Vapour Pressure: 2.77E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](N[C@H](C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]12)C)CCc3ccccc3
(2)InChI: InChI=1/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/t14-,16+,17-,18-,19-/m0/s1
(3)InChIKey: AHYHTSYNOHNUSH-HXFGRODQBG