Pemetrexed (sodium salt hydrate)
TL;DR: Pemetrexed (sodium salt hydrate) (CAS 35717-41-0) is a chemical compound with molecular formula C49H88Cl2NO7P and molecular weight 903.57 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-[bis(2-chloroethyl)amino-phenoxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
Also Known As: Pemetrexed (sodium salt hydrate), N-CARBOBENZOXYAMINOACETONITRILE, 3-({[bis(2-chloroethyl)amino](phenoxy)phosphoryl}oxy)-2-(octadecanoyloxy)propyl octadecanoate, [3-[bis(2-chloroethyl)amino-phenoxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate, 3-(((bis(2-chloroethyl)amino)(phenoxy)phosphoryl)oxy)propane-1,2-diyl distearate
| Molecular Formula | C49H88Cl2NO7P |
|---|---|
| Molecular Weight | 903.57 g/mol |
| LogP | 19.4 |
| Topological Polar Surface Area | 91.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 47 |
| Exact Mass | 903.56757 |
| Heavy Atoms | 60 |
| Complexity | 1010.0 |
Chemical Identifiers
| CAS Number | 35717-41-0 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(N(CCCl)CCCl)OC1=CC=CC=C1)OC(=O)CCCCCCCCCCCCCCCCC |
| InChIKey | HVQZYCXYFLFKKQ-UHFFFAOYSA-N |
Product Overview
Pemetrexed (sodium salt hydrate) (CAS 35717-41-0), with molecular formula C49H88Cl2NO7P and molecular weight 903.57 g/mol. IUPAC: [3-[bis(2-chloroethyl)amino-phenoxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
Chemical Property Profile of Pemetrexed (sodium salt hydrate)
Property Insights of Pemetrexed (sodium salt hydrate)
The XLogP value of 19.4 indicates that Pemetrexed (sodium salt hydrate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Pemetrexed (sodium salt hydrate). Following Lipinski's Rule of Five, Pemetrexed (sodium salt hydrate) has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pemetrexed (sodium salt hydrate)?
The CAS number of Pemetrexed (sodium salt hydrate) is 35717-41-0.
What is the molecular formula of Pemetrexed (sodium salt hydrate)?
The molecular formula of Pemetrexed (sodium salt hydrate) is C49H88Cl2NO7P.
What is the molecular weight of Pemetrexed (sodium salt hydrate)?
The molecular weight of Pemetrexed (sodium salt hydrate) is 903.57 g/mol.
Where can I buy Pemetrexed (sodium salt hydrate)?
You can request a quote for Pemetrexed (sodium salt hydrate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pemetrexed (sodium salt hydrate)?
Yes, KEHONG BIO provides custom synthesis services for Pemetrexed (sodium salt hydrate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.