3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester
TL;DR: 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester (CAS 99447-45-7) is a chemical compound with molecular formula C30H32N3O4S+ and molecular weight 530.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 2-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)acetate
Also Known As: Dppaaoe, Oxythiamine 3,3-dimethyl-1-phenyl-1-phthalylacetate, 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester, 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 2-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)acetate, 5-(2-{[(3,3-Dimethyl-1-phenyl-1,3-dihydro-2-benzofuran-1-yl)acetyl]oxy}ethyl)-3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium
| Molecular Formula | C30H32N3O4S+ |
|---|---|
| Molecular Weight | 530.21 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 530.21136 |
| Heavy Atoms | 38 |
| Complexity | 959.0 |
Chemical Identifiers
| CAS Number | 99447-45-7 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOC(=O)CC3(C4=CC=CC=C4C(O3)(C)C)C5=CC=CC=C5 |
| InChIKey | MDZZGWZRBRWIRJ-UHFFFAOYSA-O |
Product Overview
3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester (CAS 99447-45-7), with molecular formula C30H32N3O4S+ and molecular weight 530.21 g/mol. IUPAC: 2-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]ethyl 2-(3,3-dimethyl-1-phenyl-2-benzofuran-1-yl)acetate.
Chemical Property Profile of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester
Property Insights of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester
The XLogP value of 3.6 indicates that 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester. Following Lipinski's Rule of Five, 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester?
The CAS number of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester is 99447-45-7.
What is the molecular formula of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester?
The molecular formula of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester is C30H32N3O4S+.
What is the molecular weight of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester?
The molecular weight of 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester is 530.21 g/mol.
Where can I buy 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester?
You can request a quote for 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethyl-1-phenyl-1-phthalylacetic acid oxythiamine ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.