Tetrahydro-3',5'-dichloromethotrexate
TL;DR: Tetrahydro-3',5'-dichloromethotrexate (CAS 21015-16-7) is a chemical compound with molecular formula C20H24Cl2N8O5 and molecular weight 526.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-[[3,5-dichloro-4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Also Known As: Tetrahydro-3',5'-dichloromethotrexate, (2S)-2-[[3,5-dichloro-4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid, Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-5,6,7,8-tetrahydro-6-pteridinyl)methyl)methylamino)benzoyl)-, L-, n-(3,5-dichloro-4-{[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl](methyl)amino}benzoyl)-l-glutamic acid, N-[(4-{[(4-Amino-2-imino-1,2,3,5,6,7-hexahydropteridin-6-yl)methyl](methyl)amino}-3,5-dichlorophenyl)(hydroxy)methylidene]-L-glutamic acid
| Molecular Formula | C20H24Cl2N8O5 |
|---|---|
| Molecular Weight | 526.12 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 209.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 526.1247 |
| Heavy Atoms | 35 |
| Complexity | 770.0 |
Chemical Identifiers
| CAS Number | 21015-16-7 |
|---|---|
| SMILES | CN(CC1CNC2=NC(=NC(=C2N1)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl |
| InChIKey | XWEXDVHAJDWLCH-ACGXKRRESA-N |
Product Overview
Tetrahydro-3',5'-dichloromethotrexate (CAS 21015-16-7), with molecular formula C20H24Cl2N8O5 and molecular weight 526.12 g/mol. IUPAC: (2S)-2-[[3,5-dichloro-4-[(2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
Chemical Property Profile of Tetrahydro-3',5'-dichloromethotrexate
Property Insights of Tetrahydro-3',5'-dichloromethotrexate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Tetrahydro-3',5'-dichloromethotrexate. The TPSA of 209.0 Ų indicates high polarity, suggesting Tetrahydro-3',5'-dichloromethotrexate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Tetrahydro-3',5'-dichloromethotrexate has 7 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 Tetrahydro-3',5'-dichloromethotrexate?
The CAS number of Tetrahydro-3',5'-dichloromethotrexate is 21015-16-7.
What is the molecular formula of Tetrahydro-3',5'-dichloromethotrexate?
The molecular formula of Tetrahydro-3',5'-dichloromethotrexate is C20H24Cl2N8O5.
What is the molecular weight of Tetrahydro-3',5'-dichloromethotrexate?
The molecular weight of Tetrahydro-3',5'-dichloromethotrexate is 526.12 g/mol.
Where can I buy Tetrahydro-3',5'-dichloromethotrexate?
You can request a quote for Tetrahydro-3',5'-dichloromethotrexate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Tetrahydro-3',5'-dichloromethotrexate?
Yes, KEHONG BIO provides custom synthesis services for Tetrahydro-3',5'-dichloromethotrexate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.