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| Name |
Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- |
EINECS | N/A |
| CAS No. | 80722-69-6 | Density | 1.305g/cm3 |
| PSA | 58.98000 | LogP | 1.12760 |
| Solubility | N/A | Melting Point |
149-150 °C(Solv: ethanol (64-17-5)) |
| Formula | C13H14N4O | Boiling Point | 497.2°Cat760mmHg |
| Molecular Weight | 242.28 | Flash Point | 254.5°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by subcutaneous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1,2,4-Benzotriazin-3-ylessigsaeurepyrrolidid; |
Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- Chemical Properties
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
Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- Toxicity Data With Reference
| 1. | scu-mus LDLo:969 mg/kg | PHARAT Pharmazie. 36 (1981),714. |
Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- Safety Profile
Moderately toxic by subcutaneous route. A flammable liquid. When heated to decomposition it emits toxic vapors of NOx.
Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Pyrrolidine, 1-((1,2,4-benzotriazin-3-yl)acetyl)- 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 .
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