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Cas Database |
| Name |
Cormelian |
EINECS | N/A |
| CAS No. | 20153-98-4 | Density | N/A |
| PSA | 114.46000 | LogP | 5.01970 |
| Solubility | N/A | Melting Point |
194-198° (monohydrate) |
| Formula | C31H44N2O10•2ClH | Boiling Point | 646°C at 760 mmHg |
| Molecular Weight | 677.62 | Flash Point | 344.5°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. Used as a coronary vasodilator and as an anti-anginal agent. When heated to decomposition it emits very toxic fumes of HCl and NOx. | Risk Codes | R36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate,dihydrochloride; |
Article Data | 1 |
Cormelian Chemical Properties
Molecule structure of Cormelian (CAS NO.20153-98-4) :
IUPAC Name: 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate dihydrochloride
Molecular Weight: 677.61034 g/mol
Molecular Formula: C31H46Cl2N2O10
Density: 1.156 g/cm3
Boiling Point: 646 °C at 760 mmHg
Flash Point: 344.5 °C
Index of Refraction: 1.527
Molar Refractivity: 160.87 cm3
Molar Volume: 523 cm3
Polarizability: 63.77×10-24 cm3
Surface Tension: 41 dyne/cm
Enthalpy of Vaporization: 95.29 kJ/mol
Vapour Pressure: 1.41E-16 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 12
Rotatable Bond Count: 18
Exact Mass: 676.252951
MonoIsotopic Mass: 676.252951
Topological Polar Surface Area: 115
Heavy Atom Count: 45
Complexity: 727
Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.Cl.Cl
InChI: InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H
InChIKey: VILIWRRWAWKXRW-UHFFFAOYSA-N
EINECS: 243-548-8
Storage Temp.: 2-8 °C
Solubility: H2O: 10 mg/mL
Cormelian Toxicity Data With Reference
| 1. | ipr-rat LD50:85 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 22 (1972),667. | ||
| 2. | scu-rat LD50:369 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),2044. | ||
| 3. | ivn-rat LD50:13,700 µg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),2044. | ||
| 4. | ivn-rat LD50:2860 mg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),2044. | ||
| 5. | ipr-mus LD50:161 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 22 (1972),667. | ||
| 6. | scu-mus LD50:154 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 22 (1972),667. | ||
| 7. | ivn-mus LD50:16,800 µg/kg | KSRNAM Kiso to Rinsho. Clinical Report. 8 (1974),2044. | ||
| 8. | ivn-dog LD50:11 mg/kg | ARZNAD Arzneimittel-Forschung. Drug Research. 22 (1972),667. |
Cormelian Safety Profile
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Other experimental reproductive effects. Used as a coronary vasodilator and as an anti-anginal agent. When heated to decomposition it emits very toxic fumes of HCl and NOx.
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
WGK Germany: 2
RTECS: DI0250000
Cormelian Specification
Cormelian (CAS NO.20153-98-4) is also called 1,4-Bis(3-(3,4,5-trimethoxybenzoyloxy)-propyl)perhydro-1,4-diazepine dihydrochloride ; AS 05 ; ASTA C ; ASTA C 4898 ; CCRIS 3782 ; Dilazep HCl ; Dilazep dihydrochloride ; K-285 ; Labitan ; N,N'-(Bis-omega-hydroxypropyl)homopiperazine 3,4,5-trimethoxybenzoate dihydrochloride ; N,N'-Bis(3-(3,4,5-
trimethoxybenzoyloxy)propyl)homopiperazine dihydrochloride ; Tetrahydro-1H-1,4-diazepine-1,4(5H)-dipropanol bis(3,4,5-
trimethoxybenzoate) dihydrochloride . Cormelian (CAS NO.20153-98-4) is wthite powder.
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