Name: DL-Amethopterin hydrate
SKU: 60388-53-6

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Basic Information

Molecular Structure:
CAS No.:	60388-53-6
Name:	DL-Amethopterin hydrate
Article Data:	7

Formula:	C₂₀H₂₂N₈O₅
Molecular Weight:	454.445
Synonyms:	DL-Glutamicacid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-;DL-Amethopterin;DL-Methotrexate;NSC 117356;
EINECS:	262-213-7
Density:	1.536 g/cm³
Melting Point:	195 °C (dec.)(lit.)
Appearance:	yellow to orange crystalline powder
Hazard Symbols:	T
Risk Codes:	61-25-36/38-23/24/25
Safety:	53-26-36/37-45-36/37/39
PSA:	210.54000
LogP:	1.82170

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Specification

The Amethopterin, with the CAS registry number 60388-53-6, is also known as N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-DL-glutamic acid. Its EINECS number is 262-213-7. This chemical's molecular formula is C₂₀H₂₂N₈O₅ and formula weight is 454.44. What's more, its IUPAC name is called 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid. This chemical is yellow to orange crystalline powder. Its classification code is Drug / Therapeutic Agent.

Physical properties of Amethopterin: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.83; (4)ACD/LogD (pH 7.4): -4.95; (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: 13; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.737; (13)Molar Refractivity: 118.97 cm³; (14)Molar Volume: 295.6 cm³; (15)Surface Tension: 96.4 dyne/cm; (16)Density: 1.536 g/cm³; (17)Melting Point: 195 °C (dec.)(lit.); (18)Storage Temp.: -20°C.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It may cause harm to the unborn child. In addition, it is toxic if swallowed and irritating to eyes and skin which is toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
(2)InChI: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
(3)InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	unreported	32mg/kg (32mg/kg)		Neoplasma. Vol. 29, Pg. 43, 1982.