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Basic Information
CAS No.: 20153-98-4
Name: DILAZEP DIHYDROCHLORIDE
Molecular Structure:
Molecular Structure of 20153-98-4 (DILAZEP DIHYDROCHLORIDE)
Formula: C31H44N2O10•2ClH
Molecular Weight: 677.62
Synonyms: 3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate,dihydrochloride;
Melting Point: 194-198° (monohydrate)
Boiling Point: 646°C at 760 mmHg
Flash Point: 344.5°C
Hazard Symbols: Xi
Risk Codes: R36/37/38
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.
PSA: 114.46000
LogP: 5.01970
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Chemistry

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

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.

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: IrritantXi
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

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.