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| Name |
Digammacaine |
EINECS | N/A |
| CAS No. | 63906-88-7 | Density | N/A |
| PSA | 32.34000 | LogP | 5.16450 |
| Solubility | N/A | Melting Point |
188-189 °C(Solv: isopropanol (67-63-0)) |
| Formula | C21H26 N2 O . Cl H | Boiling Point | 529.8°C at 760 mmHg |
| Molecular Weight | 358.95 | Flash Point | 274.2°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by ingestion, intramuscular, subcutaneous, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Benzamide,N-(a-2-piperidinoethylbenzyl)-,hydrochloride (6CI); Benzamide, N-[1-phenyl-3-(1-piperidinyl)propyl]-,monohydrochloride (9CI) |
Digammacaine Chemical Properties
Molecule structure of Digammacaine (CAS NO.63906-88-7):
IUPAC Name: N-(1-Phenyl-3-piperidin-1-ium-1-ylpropyl)benzamide chloride
Molecular Weight: 358.90488 g/mol
Molecular Formula: C21H27ClN2O
Boiling Point: 529.8 °C at 760 mmHg
Flash Point: 274.2 °C
Enthalpy of Vaporization: 80.49 kJ/mol
Vapour Pressure: 2.62E-11 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 6
Tautomer Count: 2
Exact Mass: 358.181191
MonoIsotopic Mass: 358.181191
Topological Polar Surface Area: 33.5
Heavy Atom Count: 25
Complexity: 366
Canonical SMILES: C1CC[NH+](CC1)CCC(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3.[Cl-]
InChI: InChI=1S/C21H26N2O.ClH/c24-21(19-12-6-2-7-13-19)22-20(18-10-4-1-5-11-18)14-17-23-15-8-3-9-16-23;/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,22,24);1H
InChIKey of Digammacaine (CAS NO.63906-88-7): YVBOFDGPWVOQBW-UHFFFAOYSA-N
Digammacaine Toxicity Data With Reference
| 1. | scu-rat LDLo:112 mg/kg CLDND* | |
| 2. | ivn-rat LDLo:16 mg/kg CLDND* | |
| 3. | orl-mus LDLo:99 mg/kg CLDND* | |
| 4. | scu-mus LDLo:105 mg/kg CLDND* | |
| 5. | ivn-mus LD50:17 mg/kg CLDND* | |
| 6. | ims-mus LDLo:96 mg/kg CLDND* |
Digammacaine Safety Profile
Poison by ingestion, intramuscular, subcutaneous, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx.
Digammacaine Specification
Digammacaine (CAS NO.63906-88-7) is also named as 1-Benzamido-1-phenyl-3-piperidinopropane hydrochloride ; Piperidine, N-(3-benzamido-3-phenyl)propyl-, hydrochloride ; UNII-D9RYZ2DW8T ; Benzamide, N-(alpha-(2-(piperidino)ethyl)benzyl)-, hydrochloride .
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