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59-05-2

59-05-2 structural image
Product Name: Methotrexate
Formula: C20H22N8O5
Synonyms: Methotrexate;MTX;Methotrexate hydrate;Methylaminopterin;Methylaminopterin hydrate
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Methotrexate is an odorless yellow to orange-brown crystalline powder. (NTP, 1992) It is a chemotherapy drug that interferes with DNA and RNA synthesis.
Color/Form Orange-brown, crystalline powder
Melting Point 365 to 399 °F (decomposes) (NTP, 1992)
Solubility less than 1 mg/mL at 66 °F (NTP, 1992)
Vapor Pressure 2.1X10-19 mm Hg at 25 °C /Estimated/
LogP -1.85
Henry's Law Constant Henry's Law constant = 1.5X10-31 atm-cu m/mol at 25 °C /Estimated/
Optical Rotation Specific optical rotation: 20.4 + or - 0.6 deg at 21 °C/589 D (concentration by 0.1 N sodium hydroxide) maximum absorption: 243nm, A1= 388;307 nm, A1 = 475 (in 0.1 n hydrogen chloride). 258 nm, A1= 544; 303 nm, A1= 546; 372 nm, A1= 177 (in 0.1 N sodium hydroxide)
Decomposition When heated to decomposition it emits toxic fumes including /nitrogen oxides/.
Caco2 Permeability -5.92
Dissociation Constants 4.7
Collision Cross Section 196.2 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)]
Other Experimental Properties Yellow crystals from dilute hydrogen chloride; decomp 185-204 °C (bath preheated to 160 °C). Max absorption (0.1 n hydrogen chloride): 244, 307 nm; max absorption (0.1 N sodium hydroxide): 257, 302, 370 nm; soluble in alkaline solns with decomposition /Methotrexate monohydrate/

SAFETY INFORMATION

Signal word Danger
Pictogram(s)

Skull and Crossbones
Acute Toxicity
GHS06

Health Hazard
GHS08
GHS Hazard Statements H301:Acute toxicity,oral
H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H341:Germ cell mutagenicity
Precautionary Statement Codes P201:Obtain special instructions before use.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

COMPUTED DESCRIPTORS

Molecular Weight 454.4 g/mol
XLogP3 -1.8
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 12
Rotatable Bond Count 9
Exact Mass 454.17131583 g/mol
Monoisotopic Mass 454.17131583 g/mol
Topological Polar Surface Area 211 Ų
Heavy Atom Count 33
Formal Charge 0
Complexity 704
Isotope Atom Count 0
Defined Atom Stereocenter Count 1
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Methotrexate is an odorless yellow to orange-brown crystalline powder. (NTP, 1992) It is a chemotherapy drug that interferes with DNA and RNA synthesis.

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