CAS No.54-62-6,Aminopterin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	54-62-6
Name:	Aminopterin
Article Data:	8

Formula:	C₁₉H₂₀N₈O₅
Molecular Weight:	440.418
Synonyms:	Glutamicacid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-, L- (8CI);4-Aminofolicacid;4-Aminopteroylglutamic acid;Aminopterine;Pteramina;
EINECS:	200-209-9
Density:	1.589 g/cm³
Melting Point:	228-235 °C (dec.)
Boiling Point:	551.67°C (rough estimate)
Flash Point:	87℃
Solubility:	2 M NaOH: 50 mg/mL
Appearance:	Yellow solid.
Hazard Symbols:	T+
Risk Codes:	61-63-26/27/28
Safety:	53-28-45-36/37/39-22
Transport Information:	UN 2811 6.1/PG 1
PSA:	219.33000
LogP:	1.87040

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Specification

The Aminopterin, with the CAS registry number 54-62-6, is also known as N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid. It belongs to the product categories of Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Aromatics; Inhibitors; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 200-209-9. This chemical's molecular formula is C₁₉H₂₀N₈O₅ and molecular weight is 440.41. What's more, its IUPAC name is called (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid. It should be stored in a sealed and dry place. This chemical can be used as a folic acid antagonist. Its actively transported into cells by thefolate transporter. In the cell, its converted to a high molecular weight polyglutamate metabolite by folylpolyglutamate synthase, that, in turn, binds to dihydrofolate reductase.

Physical properties about Aminopterin are: (1)ACD/LogP: -0.925 ; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -4.31; (4)ACD/LogD (pH 7.4): -5.60; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 13; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 219.33 Å²; (13)Index of Refraction: 1.762; (14)Molar Refractivity: 114.272 cm³; (15)Molar Volume: 277.164 cm³; (16)Polarizability: 45.301×10^-24cm³; (17)Surface Tension: 103.318 dyne/cm; (18)Density: 1.589 g/cm³.

When you are dealing with this chemical, you should be very careful. This chemical may cause harm to the unborn child and may cause damage to health at very low levels. It is very toxic by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. After contacting with skin, you must wash immediately. In addition, you should avoid exposuring and obtain special instructions before using it.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](NC(=O)c1ccc(cc1)NCc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
(2) InChI: InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
(3) InChIKey: TVZGACDUOSZQKY-LBPRGKRZSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1900ug/kg (1.9mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Journal of Pharmacology and Experimental Therapeutics. Vol. 95, Pg. 303, 1949.
mouse	LD50	oral	3mg/kg (3mg/kg)		Cesko-Slovenska Farmacie. Vol. 28, Pg. 159, 1979.
mouse	LDLo	unreported	500ug/kg (.5mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 142, 1967.
rat	LD50	intraperitoneal	3mg/kg (3mg/kg)		Cancer Vol. 9, Pg. 955, 1956.
rat	LDLo	oral	2500ug/kg (2.5mg/kg)	GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	Journal of Pharmacology and Experimental Therapeutics. Vol. 95, Pg. 303, 1949.
women	TDLo	oral	120ug/kg (.12mg/kg)	GASTROINTESTINAL: OTHER CHANGES BEHAVIORAL: ANOREXIA (HUMAN SKIN AND APPENDAGES (SKIN): HAIR: OTHER	American Journal of Obstetrics and Gynecology. Vol. 63, Pg. 1298, 1952.