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| CAS No.: | 55750-06-6 |
|---|---|
| Name: | Imidocarb dipropionate |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C19H20N6O.2(C3H6O2) |
| Molecular Weight: | 496.566 |
| Synonyms: | Propanoic acid, compd. with N,N-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea (2:1);1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; propanoic acid;N,N-Bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea dipropionate;Imizol (antiprotozoal);Propanoic acid,compounds,compd. with N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)- phenyl]urea (2:1);Imidocarbdipropionate; |
| EINECS: | 259-791-8 |
| Density: | 1.39g/cm3 |
| Melting Point: | 205 °C (dec.)(lit.) |
| Boiling Point: | 677.1 °C at 760 mmHg |
| Flash Point: | 363.3 °C |
| Appearance: | White or off white crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 24/25 |
| PSA: | 164.51000 |
| LogP: | 2.66700 |
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Specification
The IUPAC name of Imidocarb dipropionate is 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea; propanoic acid. With the CAS registry number 55750-06-6, it is also named as N,N'-Bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea dipropionate. The classification codes are Anti-Infective Agents; Antiparasitic Agents; Antiprotozoal agents. It is white or off white crystalline powder which should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 4; (9)Flash Point: 363.3 °C; (10)Enthalpy of Vaporization: 104.41 kJ/mol; (11)Boiling Point: 677.1 °C at 760 mmHg; (12)Vapour Pressure: 2.94E-19 mmHg at 25°C; (13)Rotatable Bond Count: 6; (14)Tautomer Count: 2; (15)Exact Mass: 496.243418; (16)MonoIsotopic Mass: 496.243418; (17)Topological Polar Surface Area: 165; (18)Heavy Atom Count: 36; (19)Complexity: 567.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)CC.O=C(O)CC.O=C(Nc2cc(C/1=N/CCN\1)ccc2)Nc3cccc(c3)/C4=N/CCN4
2. InChI:InChI=1/C19H20N6O.2C3H6O2/c26-19(24-15-5-1-3-13(11-15)17-20-7-8-21-17)25-16-6-2-4-14(12-16)18-22-9-10-23-18;2*1-2-3(4)5/h1-6,11-12H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26);2*2H2,1H3,(H,4,5)