-
Name
N-[N-Acetyl-4-[bis(2-chloroethyl)amino]phenylalanyl]valine ethyl ester
- EINECS
- CAS No. 13425-94-0
- Density 1.193g/cm3
- Solubility
- Melting Point
- Formula C22H33Cl2N3O4
- Boiling Point 679.5°Cat760mmHg
- Molecular Weight 474.48
- Flash Point 364.7°C
- Transport Information
- Appearance
- Safety Poison by ingestion, intramuscular, rectal, and intraperitoneal routes. An experimental teratogen. See also ESTERS.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Ethyl ester of N-acetyl-DL-sarcolysyl-DL-valine;Valine,N-(N-acetyl-3-(p-(bis(2-chloroethyl)amino)phenyl)alanyl)-,ethyl ester;N-Acetylsarcolysylvaline;Asaline;ethyl n-acetyl-4-[bis(2-chloroethyl)amino]phenylalanyl-d-valinate;N-Acetyl-sarcolysil valine ethyl ether;Asalin;
- PSA 94.72000
- LogP 4.40230
Asalin Chemical Properties
Product Name: Asalin (CAS NO.13425-94-0)
Molecular Formula: C22H33Cl2N3O4
Molecular Weight: 474.48g/mol
Mol File: 13425-94-0.mol
Boiling point: 679.5 °C at 760 mmHg
Flash Point: 364.7 °C
Density: 1.193 g/cm3
Surface Tension: 43.8 dyne/cm
Enthalpy of Vaporization: 99.72 kJ/mol
Vapour Pressure: 2.56E-18 mmHg at 25°C
XLogP3-AA: 2.8
H-Bond Donor: 2
H-Bond Acceptor: 5
Structure Descriptors of Asalin (CAS NO.13425-94-0):
IUPAC Name: ethyl(2R)-2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
Canonical SMILES: CCOC(=O)C(C(C)C)NC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C
Isomeric SMILES: CCOC(=O)[C@@H](C(C)C)NC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C
InChI: InChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)20(15(2)3)26-21(29)19(25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19?,20-/m1/s1
InChIKey: LGLLXTFYYXSARU-GFOWMXPYSA-N
Asalin Toxicity Data With Reference
| 1. | ipr-rat TDLo:50 mg/kg (female 6 D post):TER | VOONAW Voprosy Onkologii. Problems of Onkology. 13 (11)(1967),79. | ||
| 2. | orl-rat LD50:59 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 33 (1970),472. | ||
| 3. | ipr-rat LD50:187 mg/kg | PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. 12 (1978),25. | ||
| 4. | ims-rat LD50:17 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 33 (1970),472. | ||
| 5. | rec-rat LD50:40 mg/kg | FATOAO Farmakologiya i Toksikologiya (Moscow). 33 (1970),472. |
Asalin Safety Profile
Poison by ingestion, intramuscular, rectal, and intraperitoneal routes. An experimental teratogen. See also ESTERS.
Asalin Specification
Asalin ,its CAS NO. is 13425-94-0,the synonyms is Ethyl ester of N-acetyl-DL-sarcolysyl-DL-valine ; N-Acetyl-sarcolysil valine ethyl ether ;
L-Valine, N-(N-acetyl-4-(bis(2-chloroethyl)amino)phenylalanyl)-, ethyl ester (9CI) ; N-Acetylsarcolysylvaline ; Valine, N-(N-acetyl-3-(p-(bis(2-chloroethyl)amino)phenyl)alanyl)-, ethyl ester .
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