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| CAS No.: | 54-62-6 |
|---|---|
| Name: | Aminopterin |
| Molecular Structure: | |
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| 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. |