137281-23-3
Product Name:
Pemetrexed
Formula:
C20H21N5O6
Synonyms:
Pemetrexed disodium heptahydrate
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Crystals from 50% methanol/methylene chloride |
|---|---|
| Solubility | 89.4 g/l |
| Vapor Pressure | 6X10-21 mm Hg at 25 °C at 25 °C /Estimated/ |
| LogP | log Kow = 0.16 /Estimated/ |
| Henry's Law Constant | Henry's Law constant: 2.08X10-29 atm-cu m/mole at 25 °C /Estimated/ |
| Dissociation Constants | pKa1 = 3.6; pKa2 = 4.4 (carboxylic moieties) /Estimated/ |
| Other Experimental Properties | White to almost white solid. /Disodium salt/ |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H332:Acute toxicity,inhalation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. 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 | 427.4 g/mol |
|---|---|
| XLogP3 | 0.2 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Exact Mass | 427.14918341 g/mol |
| Monoisotopic Mass | 427.14918341 g/mol |
| Topological Polar Surface Area | 187 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 748 |
| 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
Pemetrexed is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has a role as an antineoplastic agent, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a pyrrolopyrimidine and a N-acyl-L-glutamic acid. It is a conjugate acid of a pemetrexed(2-).