-
Name
SUPININE
- EINECS
- CAS No. 551-58-6
- Article Data4
- CAS DataBase
- Density 1.18g/cm3
- Solubility
- Melting Point 148.5°C
- Formula C15H25 N O4
- Boiling Point 416.8°Cat760mmHg
- Molecular Weight 283.368
- Flash Point 205.9°C
- Transport Information
- Appearance
- Safety Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- 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
- PSA 70.00000
- LogP 0.63980
Supinine Chemical Properties
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
Supinine 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. |
Supinine Consensus Reports
EPA Genetic Toxicology Program.
Supinine Safety Profile
Poison by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
Supinine 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*))- .
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