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Basic Information
CAS No.: 6874-80-2
Name: 1H-Pyrrole-2-carboxylic acid= (2S)-1,3,4,7,7aα,8,9,10,11,13,14,14aβ-dodecahydro-11-oxo-7α,14α-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-2β-yl ester
Molecular Structure:
Molecular Structure of 6874-80-2 (1H-Pyrrole-2-carboxylic acid= (2S)-1,3,4,7,7aα,8,9,10,11,13,14,14aβ-dodecahydro-11-oxo-7α,14α-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-2β-yl ester)
Formula: C20H27N3O3
Molecular Weight: 357.50
Density: 1.31g/cm3
Melting Point: 153°C
Boiling Point: 560.9°Cat760mmHg
Flash Point: 293°C
Safety: Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 17.07000
LogP: 4.59820
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Chemistry

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

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.

Safety Profile

Poison by ingestion, subcutaneous, and intravenous routes. When heated to decomposition it emits toxic fumes of NOx.

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.