Basic Information | Post buying leads | Suppliers |
Name |
BZL |
EINECS | N/A |
CAS No. | 60452-14-4 | Density | g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C20H27N5O3•ClH | Boiling Point | 593.9°Cat760mmHg |
Molecular Weight | 421.98 | Flash Point | 313°C |
Transport Information | N/A | Appearance | N/A |
Safety | Poison by ingestion, intraperitoneal, 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 |
N/A |
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
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. |
Poison by ingestion, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx
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 .