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Name |
3-(p-(Bis(beta-chloroethyl)amino)phenyl)-D-alanine hydrochlroide |
EINECS | N/A |
CAS No. | 4213-32-5 | Density | N/A |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H18Cl2N2O2•ClH | Boiling Point | 473.1 °C at 760 mmHg |
Molecular Weight | 341.6612 | Flash Point | 239.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
ALANINE, 3-(p-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-, HYDROCHLORIDE, D-;D-Phenylalanine mustard hydrochloride;Alanine, 3-(p-(bis(2-chloroethyl)amino)phenyl)-, monohydrochloride, D- (8CI);D-Phenylalanine, 4-(bis(2-chloroethyl)amino)-, monohydrochloride (9CI);[(1R)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxy-ethyl]azanium chloride;4-(BIS(2-CHLOROETHYL)AMINO)-d-PHENYLALANINE MONOHYDROCHLORIDE; |
This chemical is called 3-(p-(Bis(beta-chloroethyl)amino)phenyl)-D-alanine hydrochlroide, and it can also be named as D-Phenylalanine mustard hydrochloride. With the molecular formula of C13H18Cl2N2O2•ClH, its molecular weight is 341.6612. The CAS registry number of this chemical is 4213-32-5.
Other characteristics of the 3-(p-(Bis(beta-chloroethyl)amino)phenyl)-D-alanine hydrochlroide can be summarised as followings: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 239.9 °C; (14)Enthalpy of Vaporization: 77.55 kJ/mol; (15)Boiling Point: 473.1 °C at 760 mmHg; (16)Vapour Pressure: 9.33E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: [Cl-].ClCCN(c1ccc(cc1)C[C@H](C(=O)O)[NH3+])CCCl
2.InChI: InChI=1/C13H18Cl2N2O2.ClH/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;/h1-4,12H,5-9,16H2,(H,18,19);1H/t12-;/m1./s1 3.InChIKey: OUUYBRCCFUEMLH-UTONKHPSBV
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
dog | LDLo | intravenous | 1700ug/kg (1.7mg/kg) | GASTROINTESTINAL: OTHER CHANGES BLOOD: LEUKOPENIA BLOOD: OTHER CHANGES | Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965. |
monkey | LDLo | intravenous | 1700ug/kg (1.7mg/kg) | BLOOD: LEUKOPENIA BLOOD: THROMBOCYTOPENIA BLOOD: OTHER CHANGES | Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965. |