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| Name |
Calpurnine |
EINECS | N/A |
| CAS No. | 6874-80-2 | Density | 1.31g/cm3 |
| PSA | 17.07000 | LogP | 4.59820 |
| Solubility | N/A | Melting Point |
153°C |
| Formula | C20H27N3O3 | Boiling Point | 560.9°Cat760mmHg |
| Molecular Weight | 357.50 | Flash Point | 293°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
N/A |
Calpurnine Chemical Properties
Molecule structure of Calpurnine (CAS NO.6874-80-2) :
Molecular Weight: 357.44668 g/mol
Molecular Formula: C20H27N3O3
Density: 1.31 g/cm3
Boiling Point: 560.9 °C at 760 mmHg
Flash Point: 293 °C
Index of Refraction: 1.624
Molar Refractivity: 96.22 cm3
Molar Volume: 272.1 cm3
Polarizability: 38.14×10-24 cm3
Surface Tension: 61.1 dyne/cm
Enthalpy of Vaporization: 84.36 kJ/mol
Vapour Pressure: 1.31E-12 mmHg at 25 °C
XLogP3-AA: 2
H-Bond Donor: 1
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Tautomer Count: 2
Exact Mass: 357.205242
MonoIsotopic Mass: 357.205242
Topological Polar Surface Area: 65.6
Heavy Atom Count: 26
Complexity: 583
Defined Atom StereoCenter Count: 5
Canonical SMILES: C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)OC(=O)C5=CC=CN5
Isomeric SMILES: C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5
InChI: InChI=1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14+,15+,17-,18+/m1/s1
InChIKey: YFRYJFMFQOBOSY-WBOSRHFRSA-N
Calpurnine Toxicity Data With Reference
| 1. | orl-rat LD50:132 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),365. | ||
| 2. | scu-rat LD50:41 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),365. | ||
| 3. | ivn-rat LD50:3 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),365. | ||
| 4. | orl-mus LD50:32 mg/kg | DRFUD4 Drugs of the Future. 2 (1977),365. | ||
| 5. | ivn-mus LD50:3100 µg/kg | DRFUD4 Drugs of the Future. 2 (1977),365. |
Calpurnine Safety Profile
Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
Calpurnine Specification
Calpurnine (CAS NO.6874-80-2) is named as 13-Hydroxylupanine-2-pyrrolecarboxylic acid ester ; HOE 933 ; Oroboidine ; (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester ; 1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-
methano-2H,6H-dipyrido(1,2-alpha:1',2'-e)(1,5)diazocin-2-yl ester, (2S-(2-alpha,7-beta,7a-beta,14-beta,14a-alpha))- . Calpurnine (CAS NO.6874-80-2) is high toxic. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Calpurnine (CAS NO.6874-80-2) separate from raw materials of food.
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