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/ |
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.