3-(m-(Bis(beta-chloroethyl)amino)phenyl)-D,L-alanine hydrochloride supplier

Name
2-{3-[bis(2-chloroethyl)amino]phenyl}-1-carboxyethanaminium chloride
EINECS
CAS No. 4213-34-7
Density
Solubility
Melting Point
Formula C₁₃H₁₈Cl₂N₂O₂•ClH
Boiling Point 502.9 °C at 760 mmHg
Molecular Weight 341.6612
Flash Point 258 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [2-[3-[bis(2-chloroethyl)amino]phenyl]-1-carboxy-ethyl]azanium chloride;ALANINE, 3-(m-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-, HYDROCHLORIDE, DL-;NCS-27381;meta-Phenylalanine mustard;METAPHENYLALANINE MUSTARD;
PSA 66.56000
LogP 3.42730

3-(m-(Bis(beta-chloroethyl)amino)phenyl)-D,L-alanine hydrochloride Specification

This chemical is called 3-(m-(Bis(beta-chloroethyl)amino)phenyl)-D,L-alanine hydrochloride, and it can also be named as m-Phenylalanine mustard. With the molecular formula of C₁₃H₁₈Cl₂N₂O₂•ClH, its molecular weight is 341.6612. The CAS registry number of this chemical is 4213-34-7.

Other characteristics of the 3-(m-(Bis(beta-chloroethyl)amino)phenyl)-D,L-alanine hydrochloride can be summarised as followings: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 66.56 Å²; (7)Flash Point: 258 °C; (8)Enthalpy of Vaporization: 81.3 kJ/mol; (9)Boiling Point: 502.9 °C at 760 mmHg; (10)Vapour Pressure: 6.18E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Cl.OC(=O)[C@@H](N)Cc1cc(ccc1)N(CCCl)CCCl
2.InChI: InChI=1/C13H18Cl2N2O2.ClH/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19;/h1-3,8,12H,4-7,9,16H2,(H,18,19);1H/t12-;/m0./s1 3.InChIKey: ZUSOCJTVMIUIBY-YDALLXLXBP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	430ug/kg (0.43mg/kg)	GASTROINTESTINAL: OTHER CHANGES BLOOD: LEUKOPENIA BLOOD: OTHER CHANGES	Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965.
monkey	LDLo	intravenous	860ug/kg (0.86mg/kg)	BLOOD: LEUKOPENIA BLOOD: THROMBOCYTOPENIA BLOOD: OTHER CHANGES	Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965.

Product Name

2-{3-[bis(2-chloroethyl)amino]phenyl}-1-carboxyethanaminium chloride

3-(m-(Bis(beta-chloroethyl)amino)phenyl)-D,L-alanine hydrochloride Specification

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