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| CAS No.: | 551-58-6 |
|---|---|
| Name: | SUPININE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C15H25 N O4 |
| Molecular Weight: | 283.368 |
| Synonyms: | Butanoicacid, 2,3-dihydroxy-2-(1-methylethyl)-,(2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, [7aS-[7(2R*,3S*),7aR*]]-;Supinine (6CI,7CI,8CI); Supinin |
| Density: | 1.18g/cm3 |
| Melting Point: | 148.5°C |
| Boiling Point: | 416.8°Cat760mmHg |
| Flash Point: | 205.9°C |
| Safety: | Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. |
| PSA: | 70.00000 |
| LogP: | 0.63980 |
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- Total:4 Page 1 of 1 1
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Chemistry
Molecule structure of Supinine (CAS NO.551-58-6) :
IUPAC Name: [(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Molecular Weight: 283.3633 g/mol
Molecular Formula: C15H25NO4
Density: 1.18 g/cm3
Boiling Point: 416.8 °C at 760 mmHg
Flash Point: 205.9 °C
Index of Refraction: 1.548
Molar Refractivity: 75.84 cm3
Molar Volume: 238.4 cm3
Polarizability: 30.06×10-24 cm3
Surface Tension: 49.2 dyne/cm
Enthalpy of Vaporization: 77.41 kJ/mol
Vapour Pressure: 1.09E-08 mmHg at 25 °C
XLogP3-AA: 0.5
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 6
Exact Mass: 283.178358
MonoIsotopic Mass: 283.178358
Topological Polar Surface Area: 70
Heavy Atom Count: 20
Complexity: 407
Defined Atom StereoCenter Count: 3
Canonical SMILES: CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1CCC2)O
Isomeric SMILES: C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)O
InChI: InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
InChIKey of Supinine (CAS NO.551-58-6) : DRVWTOSBCBKXOR-ZLDLUXBVSA-N
Toxicity Data With Reference
| 1. | sln-dmg-par 20 µmol/L | ZEVBA5 Zeitschrift fuer Verebungslehre. 91 (1960),74. | ||
| 2. | ivn-rat LD50:212 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 126 (1959),179. | ||
| 3. | ivn-mus LD50:149 mg/kg | JPETAB Journal of Pharmacology and Experimental Therapeutics. 126 (1959),179. |
Consensus Reports
EPA Genetic Toxicology Program.
Safety Profile
Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Specification
Supinine (CAS NO.551-58-6) is also called AI3-51772 ; Supinin ; Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (2S,3R)- ; Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aS-(7(2R*,3S*),7aR*))- .