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| CAS No.: | 857-95-4 |
|---|---|
| Name: | 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid |
| Molecular Structure: | |
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| Formula: | C19H22 Cl2 N2 O3 |
| Molecular Weight: | 397.26 |
| Synonyms: | Alanine,3-[p-[p-[bis(2-chloroethyl)amino]phenoxy]phenyl]- (6CI,7CI); Alanine,3-[p-[p-[bis(2-chloroethyl)amino]phenoxy]phenyl]-, DL- (8CI); DL-Tyrosine,O-[4-[bis(2-chloroethyl)amino]phenyl]-; Fentirin; Phentyrin |
| Density: | 1.316g/cm3 |
| Boiling Point: | 562.9°C at 760 mmHg |
| Flash Point: | 294.2°C |
| Safety: | A poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of Cl− and NOx. |
| PSA: | 75.79000 |
| LogP: | 4.41760 |
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Chemistry
Empirical Formula of Phentyrin (CAS NO.857-95-4): C19H22Cl2N2O3
Molecular Weight: 397.2956
Index of Refraction: 1.614
Density: 1.316 g/cm3
Flash Point: 294.2 °C
Enthalpy of Vaporization: 89.02 kJ/mol
Boiling Point: 562.9 °C at 760 mmHg
Vapour Pressure: 1.66E-13 mmHg at 25 °C
Structure of Phentyrin (CAS NO.857-95-4):
IUPAC Name: 2-Amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)N(CCCl)CCCl
InChI: InChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25)
InChIKey: IDJLCKJFVNGXOP-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:620 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 43 (1980),100. | ||
| 2. | ipr-rat LD50:115 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 43 (1980),100. | ||
| 3. | ivn-rat LD50:62 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 43 (1980),100. | ||
| 4. | orl-mus LD50:360 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 43 (1980),100. | ||
| 5. | ipr-mus LD50:110 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 43 (1980),100. | ||
| 6. | ivn-mus LD50:30 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 43 (1980),100. |
Safety Profile
A poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition Phentyrin (CAS NO.857-95-4) emits very toxic fumes of Cl− and NOx.
Specification
Phentyrin , its cas register number is 857-95-4. It also can be called 4-(4-Bis(2-chloroethyl)aminophenoxy)phenylalanine ; O-(4-(Bis(2-chloroethyl)amino)phenyl)-DL-tyrosine ; and DL-Tyrosine, O-(4-(bis(2-chloroethyl)amino)phenyl)- (9CI) .