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80722-69-6

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Basic Information
CAS No.: 80722-69-6
Name: 2-(pyrido[3,2-c]pyridazin-3-yl)-1-(pyrrolidin-1-yl)ethanone
Molecular Structure:
Molecular Structure of 80722-69-6 (2-(pyrido[3,2-c]pyridazin-3-yl)-1-(pyrrolidin-1-yl)ethanone)
Formula: C13H14N4O
Molecular Weight: 242.28
Synonyms: 1,2,4-Benzotriazin-3-ylessigsaeurepyrrolidid;
Density: 1.305g/cm3
Melting Point: 149-150 °C(Solv: ethanol (64-17-5))
Boiling Point: 497.2°Cat760mmHg
Flash Point: 254.5°C
Safety: Moderately toxic by subcutaneous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
PSA: 58.98000
LogP: 1.12760
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  • Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)-

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    Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)-

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Chemistry

Molecule structure of Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- (CAS NO.80722-69-6):

IUPAC Name: 2-Pyrido[3,2-c]pyridazin-3-yl-1-pyrrolidin-1-ylethanone 
Molecular Weight: 242.27646 g/mol
Molecular Formula: C13H14N4O 
Density: 1.305 g/cm3 
Boiling Point: 497.2 °C at 760 mmHg 
Flash Point: 254.5 °C
Index of Refraction: 1.651
Molar Refractivity: 67.82 cm3
Molar Volume: 185.5 cm3
Polarizability: 26.88×10-24 cm3
Surface Tension: 70.5 dyne/cm 
Enthalpy of Vaporization: 76.52 kJ/mol
Vapour Pressure: 5.04E-10 mmHg at 25 °C
XLogP3-AA: 0.1
H-Bond Acceptor: 4
Rotatable Bond Count: 2
Exact Mass: 242.116761
MonoIsotopic Mass: 242.116761
Topological Polar Surface Area: 59
Heavy Atom Count: 18
Complexity: 303
Canonical SMILES: C1CCN(C1)C(=O)CC2=NN=C3C=CC=NC3=C2
InChI: InChI=1S/C13H14N4O/c18-13(17-6-1-2-7-17)9-10-8-12-11(16-15-10)4-3-5-14-12/h3-5,8H,1-2,6-7,9H2
InChIKey of Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- (CAS NO.80722-69-6): ZKPIWCZDSIDDRQ-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

scu-mus LDLo:969 mg/kg

     PHARAT    Pharmazie. 36 (1981),714.

Safety Profile

Moderately toxic by subcutaneous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.

Standards and Recommendations

DOT Classification:  3; Label: Flammable Liquid

Specification

 Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- (CAS NO.80722-69-6) is also named as BRN 5556456 ; Ketone, (1,2,4-benzotriazin-3-yl)methyl 1-pyrrolidinyl .