RefChem:413813
TL;DR: RefChem:413813 (CAS 63549-43-9) is a chemical compound with molecular formula C31H34N2O8S2 and molecular weight 626.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[bis(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]benzene-1,3-disulfonic acid
Also Known As: 4-[bis methyl]benzene-1,3-disulphonicacid, 1,3-benzenedisulfonic acid, 4-[bis(2,3,6,7-tetrahydro-8-hydroxy-1h,5h-benzo[ij]quinolizin-9-yl)methyl]-, 1,3-Benzenedisulfonic acid, 4-(bis(2,3,6,7-tetrahydro-8-hydroxy-1H,5H-benzo(ij)quinolizin-9-yl)methyl)-, 1,3-Benzenedisulfonicacid,4-[bis(2,3,6,7-tetrahydro-8-hydroxy-1H,5H-benzo[ij]quinolizin-9-yl)methyl]-, 4-({6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl}({8-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl})methyl)benzene-1,3-disulfonic acid
| Molecular Formula | C31H34N2O8S2 |
|---|---|
| Molecular Weight | 626.18 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 172.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 626.17566 |
| Heavy Atoms | 43 |
| Complexity | 1190.0 |
Chemical Identifiers
| CAS Number | 63549-43-9 |
|---|---|
| SMILES | C1CC2=CC(=C(C3=C2N(C1)CCC3)O)C(C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C5=C(C6=C7C(=C5)CCCN7CCC6)O |
| InChIKey | QIVGPQXLZYCSEP-UHFFFAOYSA-N |
Product Overview
RefChem:413813 (CAS 63549-43-9), with molecular formula C31H34N2O8S2 and molecular weight 626.18 g/mol. IUPAC: 4-[bis(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]benzene-1,3-disulfonic acid.
Chemical Property Profile of RefChem:413813
Property Insights of RefChem:413813
The XLogP value of 3.9 indicates that RefChem:413813 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 172.0 Ų indicates high polarity, suggesting RefChem:413813 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:413813 has 4 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:413813?
The CAS number of RefChem:413813 is 63549-43-9.
What is the molecular formula of RefChem:413813?
The molecular formula of RefChem:413813 is C31H34N2O8S2.
What is the molecular weight of RefChem:413813?
The molecular weight of RefChem:413813 is 626.18 g/mol.
Where can I buy RefChem:413813?
You can request a quote for RefChem:413813 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:413813?
Yes, KEHONG BIO provides custom synthesis services for RefChem:413813 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.