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| CAS No.: | 60452-14-4 |
|---|---|
| Name: | 7-[2-(diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione hydrochloride (1:1) |
| Molecular Structure: | |
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| Formula: | C20H27N5O3•ClH |
| Molecular Weight: | 421.98 |
| Density: | g/cm3 |
| Boiling Point: | 593.9°Cat760mmHg |
| Flash Point: | 313°C |
| Safety: | Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx |
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- Total:3 Page 1 of 1 1
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Chemistry
Molecule structure of BZL (CAS NO.60452-14-4) :
IUPAC Name: 7-(2-diethylaminoethyl)-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione hydrochloride
Molecular Weight: 421.92102 g/mol
Molecular Formula: C20H28ClN5O3
Boiling Point: 593.9 °C at 760 mmHg
Flash Point: 313 °C
Enthalpy of Vaporization: 93.11 kJ/mol
Vapour Pressure: 5.94E-15 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 7
Exact Mass: 421.188068
MonoIsotopic Mass: 421.188068
Topological Polar Surface Area: 81.9
Heavy Atom Count: 29
Complexity: 564
Canonical SMILES: CCN(CC)CCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C.Cl
InChI: InChI=1S/C20H27N5O3.ClH/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14;/h7-11,16,26H,5-6,12-13H2,1-4H3;1H
InChIKey of BZL (CAS NO.60452-14-4) : QPUCQMFFYMYWCS-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:400 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 7 (1965),291. | ||
| 2. | ipr-rat LD50:107 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 7 (1965),291. | ||
| 3. | ipr-mus LD50:115 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 7 (1965),291. | ||
| 4. | ivn-mus LD50:30 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 7 (1965),291. |
Safety Profile
Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx
Specification
BZL (CAS NO.60452-14-4) is also called 7-(beta-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline hydrochloride ;
Theophylline, 7-(beta-diethylaminoethyl)-8-(alpha-hydroxybenzyl)-, hydrochloride .