Bromochloromethotrexate
TL;DR: Bromochloromethotrexate (CAS 6914-12-1) is a chemical compound with molecular formula C20H20BrClN8O5 and molecular weight 566.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Also Known As: Bromochloromethotrexate, 3'-Bromo-5'-chloromethotrexate, L-Glutamic acid, N-(3-bromo-5-chloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, n-(3-bromo-5-chloro-4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-l-glutamic acid, (2S)-2-[(3-bromo-5-chloro-4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
| Molecular Formula | C20H20BrClN8O5 |
|---|---|
| Molecular Weight | 566.04 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 211.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 566.04285 |
| Heavy Atoms | 35 |
| Complexity | 784.0 |
Chemical Identifiers
| CAS Number | 6914-12-1 |
|---|---|
| SMILES | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Br)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl |
| InChIKey | AKDWTVCYSZSYQZ-LBPRGKRZSA-N |
Product Overview
Bromochloromethotrexate (CAS 6914-12-1), with molecular formula C20H20BrClN8O5 and molecular weight 566.04 g/mol. IUPAC: (2S)-2-[[3-bromo-5-chloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
Chemical Property Profile of Bromochloromethotrexate
Property Insights of Bromochloromethotrexate
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Bromochloromethotrexate. The TPSA of 211.0 Ų indicates high polarity, suggesting Bromochloromethotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bromochloromethotrexate has 5 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bromochloromethotrexate?
The CAS number of Bromochloromethotrexate is 6914-12-1.
What is the molecular formula of Bromochloromethotrexate?
The molecular formula of Bromochloromethotrexate is C20H20BrClN8O5.
What is the molecular weight of Bromochloromethotrexate?
The molecular weight of Bromochloromethotrexate is 566.04 g/mol.
Where can I buy Bromochloromethotrexate?
You can request a quote for Bromochloromethotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bromochloromethotrexate?
Yes, KEHONG BIO provides custom synthesis services for Bromochloromethotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.