RefChem:83542
TL;DR: RefChem:83542 (CAS 72894-29-2) is a chemical compound with molecular formula C32H18ClF2N6Na3O11S3 and molecular weight 899.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
trisodium;5-benzamido-3-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonatonaphthalen-2-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
Also Known As: 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-((5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)azo)-4-hydroxy-, trisodium salt, 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-(2-(5-(((5-chloro-2,6-difluoro-4-pyrimidinyl)amino)methyl)-1-sulfo-2-naphthalenyl)diazenyl)-4-hydroxy-, sodium salt (1:3), 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt, 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-, sodium salt (1:3), 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[[5-[[ (5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl ]-1-sulfo-2-naphthalenyl]azo]-4-hydroxy-, trisodium salt
| Molecular Formula | C32H18ClF2N6Na3O11S3 |
|---|---|
| Molecular Weight | 899.95 g/mol |
| LogP | -3.5757 |
| Topological Polar Surface Area | 309.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 7 |
| Exact Mass | 899.9545 |
| Heavy Atoms | 58 |
| Complexity | 1690.0 |
Chemical Identifiers
| CAS Number | 72894-29-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C(=C3O)N=NC4=C(C5=CC=CC(=C5C=C4)CNC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+] |
| InChIKey | CTIBUHWESDVLEX-UHFFFAOYSA-K |
Product Overview
RefChem:83542 (CAS 72894-29-2), with molecular formula C32H18ClF2N6Na3O11S3 and molecular weight 899.95 g/mol. IUPAC: trisodium;5-benzamido-3-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonatonaphthalen-2-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate.
Chemical Property Profile of RefChem:83542
Property Insights of RefChem:83542
The XLogP value of -3.5757 indicates that RefChem:83542 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 309.0 Ų indicates high polarity, suggesting RefChem:83542 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:83542 has 3 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:83542?
The CAS number of RefChem:83542 is 72894-29-2.
What is the molecular formula of RefChem:83542?
The molecular formula of RefChem:83542 is C32H18ClF2N6Na3O11S3.
What is the molecular weight of RefChem:83542?
The molecular weight of RefChem:83542 is 899.95 g/mol.
Where can I buy RefChem:83542?
You can request a quote for RefChem:83542 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:83542?
Yes, KEHONG BIO provides custom synthesis services for RefChem:83542 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.