RefChem:349949
TL;DR: RefChem:349949 (CAS 63937-54-2) is a chemical compound with molecular formula C28H32N2O10S and molecular weight 588.1778 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-carboxy-4-hydroxybenzenesulfonate;6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
Also Known As: Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(alpha-methyl-4-nitro)phenethyl-, hydrogen sulfosalicylate, 3-carboxy-4-hydroxybenzenesulfonate;6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium, ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1-(alpha-METHYL-4-NITRO), 3-carboxy-4-hydroxybenzenesulfonate; 6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium, Benzoic acid, 2-hydroxy-5-sulfo-, compd. with 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[1-methyl-2-(4-nitrophenyl)ethyl]isoquinoline (1:1)
Technical Specifications
| Molecular Formula | C28H32N2O10S |
| Molecular Weight | 588.1778 g/mol |
| XLogP | 2.6 |
| Topological Polar Surface Area (TPSA) | 192.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 588.1778 Da |
| Heavy Atoms | 41 |
| Complexity | 791.0 |
| SMILES | CC(CC1=CC=C(C=C1)[N+](=O)[O-])C2C3=CC(=C(C=C3CC[NH+]2C)OC)OC.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)O)O |
| InChIKey | JEPRBUKYZNSROP-UHFFFAOYSA-N |
Chemical Property Profile of RefChem:349949
Property Insights of RefChem:349949
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:349949. The TPSA of 192.0 Ų indicates high polarity, suggesting RefChem:349949 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:349949 has 3 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:349949?
The CAS number of RefChem:349949 is 63937-54-2.
What is the molecular formula of RefChem:349949?
The molecular formula of RefChem:349949 is C28H32N2O10S.
What is the molecular weight of RefChem:349949?
The molecular weight of RefChem:349949 is 588.1778 g/mol.
Where can I buy RefChem:349949?
You can request a quote for RefChem:349949 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:349949?
Yes, CoreyChem provides custom synthesis services for RefChem:349949 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.