RefChem:251331
TL;DR: RefChem:251331 (CAS 63059-65-4) is a chemical compound with molecular formula C31H33N3O8S2 and molecular weight 639.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[4-[5,5-dimethyl-3-[3-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]cyclohex-2-en-1-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Also Known As: 3(2H)-Benzoxazolepropanesulfonic acid, 2-[3-[3-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethyl-1-cyclohexen-1-yl]-2-propenylidene]-, 2-(3-(3-(1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-3(2H)-benzoxazolepropanesulfonic acid, 2-[3-[3-[1,5-Dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethyl-1-cyclohexen-1-yl]-2-propen-1-ylidene]-3(2H)-benzoxazolepropanesulfonic acid, 2-[3-[3-[1,5-dihydro-3-methyl-5-oxo-1-(4-sulphophenyl)-4H-pyrazol-4-ylidene]-5,5-dimethylcyclohex-1-en-1-yl]prop-2-enylidene]-2H-benzoxazole-3-propylsulphonic acid, 3(2H)-Benzoxazolepropanesulfonic acid, 2-(3-(3-(1,5-dihydro-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-ylidene)-5,5-dimethyl-1-cyclohexen-1-yl)-2-propen-1-ylidene)-
| Molecular Formula | C31H33N3O8S2 |
|---|---|
| Molecular Weight | 639.17 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 171.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 639.1709 |
| Heavy Atoms | 44 |
| Complexity | 1500.0 |
Chemical Identifiers
| CAS Number | 63059-65-4 |
|---|---|
| SMILES | CC1=NN(C(=O)C1=C2CC(CC(=C2)C=CC=C3N(C4=CC=CC=C4O3)CCCS(=O)(=O)O)(C)C)C5=CC=C(C=C5)S(=O)(=O)O |
| InChIKey | JEBBXXFVVHQLAN-UHFFFAOYSA-N |
Product Overview
RefChem:251331 (CAS 63059-65-4), with molecular formula C31H33N3O8S2 and molecular weight 639.17 g/mol. IUPAC: 4-[4-[5,5-dimethyl-3-[3-[3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]cyclohex-2-en-1-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.
Chemical Property Profile of RefChem:251331
Property Insights of RefChem:251331
The XLogP value of 3.8 indicates that RefChem:251331 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 171.0 Ų indicates high polarity, suggesting RefChem:251331 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:251331 has 2 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:251331?
The CAS number of RefChem:251331 is 63059-65-4.
What is the molecular formula of RefChem:251331?
The molecular formula of RefChem:251331 is C31H33N3O8S2.
What is the molecular weight of RefChem:251331?
The molecular weight of RefChem:251331 is 639.17 g/mol.
Where can I buy RefChem:251331?
You can request a quote for RefChem:251331 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:251331?
Yes, KEHONG BIO provides custom synthesis services for RefChem:251331 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.