3-(p-(Bis(beta-chloroethyl)amino)phenyl)-D-alanine hydrochlroide supplier

Name
(1R)-2-{4-[bis(2-chloroethyl)amino]phenyl}-1-carboxyethanaminium chloride
EINECS
CAS No. 4213-32-5
Density
Solubility
Melting Point
Formula C₁₃H₁₈Cl₂N₂O₂•ClH
Boiling Point 473.1 °C at 760 mmHg
Molecular Weight 341.6612
Flash Point 239.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA
LogP

3-(p-(Bis(beta-chloroethyl)amino)phenyl)-D-alanine hydrochlroide Specification

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.

Product Name

(1R)-2-{4-[bis(2-chloroethyl)amino]phenyl}-1-carboxyethanaminium chloride

3-(p-(Bis(beta-chloroethyl)amino)phenyl)-D-alanine hydrochlroide Specification

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