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Name	3-(o-(Bis(beta-chloroethyl)amino)phenyl)-d,l-alanine	EINECS	N/A
CAS No.	342-95-0	Density	1.32 g/cm³
PSA	N/A	LogP	N/A
Solubility	N/A	Melting Point	N/A
Formula	C₁₃H₁₈Cl₂N₂O₂	Boiling Point	464.4 °C at 760 mmHg
Molecular Weight	305.204	Flash Point	234.7 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	DL-Phenylalanine, 2-(bis(2-chloroethyl)amino)-;DL-Alanine, 3-(o-(bis(2-chloroethyl)amino)phenyl)-;2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid;(+-)-O-Phenylalanine mustard;o-Di-2-chloroethylamino-DL-phenylalanine;(.+-.)-o-Phenylalanine mustard;DL-Phenylalanine, 2-(bis(2-chloroethyl)amino)- (9CI);FDA 0109;Ortho-phenylalanine mustard;Alanine, 3-[o-[bis (2-chloroethyl)amino]phenyl]-, DL-;Merophan;DL-Alanine, 3-(o-[bis(2-chloroethyl)amino]phenyl)-;o-DL-Sarcolysin;CB 1729;3-(o-(Bis(beta-chloroethyl)amino)phenyl)-DL-alanine;o-Merphalan;3-(o-(Bis(.beta.-chloroethyl)amino)phenyl)-d,l-alanine;o-Phenylalanine mustard;Phenylalanine,2-[bis(2-chloroethyl)amino]-;o-Di-(2-chloroethyl)amino-DL-phenylalanine;3-[o-[Bis(.beta.-chloroethyl)amino]phenyl]-DL-alanine;ALANINE, 3-(o-(BIS(2-CHLOROETHYL)AMINO)PHENYL)-, DL-;DL-Phenylalanine, 2-[bis (2-chloroethyl)amino]-;NSC-57199;o-MEROPHAN;o-DI-2-CHLOROETHYLAMINO-dl-PHENYLAL ANINE;ORTHOPHENYLALANINE MUSTARD;(±)-o-PHENYL ALANINE MUSTARD;

3-(o-(Bis(beta-chloroethyl)amino)phenyl)-d,l-alanine Specification

This chemical is called 3-(o-(Bis(beta-chloroethyl)amino)phenyl)-d,l-alanine, and it can also be named as ortho-Phenylalanine mustard. With the molecular formula of C₁₃H₁₈Cl₂N₂O₂, its molecular weight is 305.20. The CAS registry number of this chemical is 342-95-0.

Other characteristics of the 3-(o-(Bis(beta-chloroethyl)amino)phenyl)-d,l-alanine can be summarised as followings: (1)ACD/LogP: 1.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.74; (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: 32.78 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 78.77 cm³; (15)Molar Volume: 231.2 cm³; (16)Polarizability: 31.22×10^-24cm³; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.32 g/cm³; (19)Flash Point: 234.7 °C; (20)Enthalpy of Vaporization: 76.47 kJ/mol; (21)Boiling Point: 464.4 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)C(N)Cc1ccccc1N(CCCl)CCCl
2.InChI: InChI=1/C13H18Cl2N2O2/c14-5-7-17(8-6-15)12-4-2-1-3-10(12)9-11(16)13(18)19/h1-4,11H,5-9,16H2,(H,18,19)
3.InChIKey: ZJHNCWIVJDCKSB-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	190ug/kg (0.19mg/kg)	BLOOD: LEUKOPENIA BLOOD: THROMBOCYTOPENIA BLOOD: OTHER CHANGES	Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965.
monkey	LDLo	intravenous	380ug/kg (0.38mg/kg)	BLOOD: LEUKOPENIA BLOOD: OTHER CHANGES	Cancer Chemotherapy Reports, Part 2. Vol. 2, Pg. 201, 1965.
mouse	LD50	subcutaneous	18480ug/kg (18.48mg/kg)		National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
rat	LD50	intraperitoneal	3510ug/kg (3.51mg/kg)		Biochemical Pharmacology. Vol. 13, Pg. 969, 1964. Link to PubMed

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