-
Name
5-methyl-1-phenyl-2-pyrrolidin-1-yl-1H-imidazole
- EINECS
- CAS No. 57962-60-4
- Article Data3
- CAS DataBase
- Density 1.14g/cm3
- Solubility
- Melting Point
- Formula C14H17N3
- Boiling Point 397.4°Cat760mmHg
- Molecular Weight 227.34
- Flash Point 194.2°C
- Transport Information
- Appearance
- Safety Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- Chemical Properties
Molecule structure of Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- (CAS NO.57962-60-4):
IUPAC Name: 5-Methyl-1-phenyl-2-pyrrolidin-1-ylimidazole
Molecular Weight: 227.30488 g/mol
Molecular Formula: C14H17N3
Density: 1.14 g/cm3
Boiling Point: 397.4 °C at 760 mmHg
Flash Point: 194.2 °C
Index of Refraction: 1.627
Molar Refractivity: 70.19 cm3
Molar Volume: 197.8 cm3
Polarizability: 27.82×10-24 cm3
Surface Tension: 44.4 dyne/cm
Enthalpy of Vaporization: 64.79 kJ/mol
Vapour Pressure: 1.59E-06 mmHg at 25 °C
XLogP3-AA: 3
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 227.142248
MonoIsotopic Mass: 227.142248
Topological Polar Surface Area: 21.1
Heavy Atom Count: 17
Complexity: 244
Canonical SMILES: CC1=CN=C(N1C2=CC=CC=C2)N3CCCC3
InChI: InChI=1S/C14H17N3/c1-12-11-15-14(16-9-5-6-10-16)17(12)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3
InChIKey: INFKGYSXELZALS-UHFFFAOYSA-N
Classification Code of Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- (CAS NO.57962-60-4): Drug / Therapeutic Agent
Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- Toxicity Data With Reference
| 1. | orl-mus LD50:92,120 µg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 13 (1978),469. | ||
| 2. | ipr-mus LD50:36,690 µg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 13 (1978),469. | ||
| 3. | ivn-mus LD50:6870 µg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 13 (1978),469. |
Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- Safety Profile
Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx.
Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- Specification
Imidazole, 5-methyl-1-phenyl-2-(pyrrolidinyl)- (CAS NO.57962-60-4) is also named as 5-25-09-00501 (Beilstein Handbook Reference) ; 5-Methyl-1-phenyl-2-(pyrrolidinyl)imidazole ; BRN 0885064 ; Methyl-5 phenyl-1 (pyrrolidinyl-1)-2 imidazole ; Methyl-5 phenyl-1 (pyrrolidinyl-1)-2 imidazole [French] .
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