Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate
TL;DR: Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate (CAS 205534-89-0) is a chemical compound with molecular formula C18H22O9 and molecular weight 382.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(ethyl 3,5-dihydroxybenzoate);hydrate
Also Known As: Ethyl 3,5-dihydroxybenzoate hemihydrate, ethyl 3,5-dihydroxybenzoate;hydrate, 3,5-dihydroxybenzoate hemihydrate, ethyl 3,5-dihydroxybenzoate hydrate, ethyl 3,5-dihydroxybenzoate,hydrate
| Molecular Formula | C18H22O9 |
|---|---|
| Molecular Weight | 382.13 g/mol |
| LogP | 1.72 |
| Topological Polar Surface Area | 135.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 382.12637 |
| Heavy Atoms | 27 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 205534-89-0 |
|---|---|
| SMILES | CCOC(=O)C1=CC(=CC(=C1)O)O.CCOC(=O)C1=CC(=CC(=C1)O)O.O |
| InChIKey | RHCLZNHHTZOSCV-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate (CAS 205534-89-0), with molecular formula C18H22O9 and molecular weight 382.13 g/mol. IUPAC: bis(ethyl 3,5-dihydroxybenzoate);hydrate.
Chemical Property Profile of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate
Property Insights of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate
The XLogP value of 1.72 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate. The TPSA of 135.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate. Following Lipinski's Rule of Five, Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate?
The CAS number of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate is 205534-89-0.
What is the molecular formula of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate?
The molecular formula of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate is C18H22O9.
What is the molecular weight of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate?
The molecular weight of Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate is 382.13 g/mol.
Where can I buy Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate?
You can request a quote for Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,5-dihydroxy-, ethyl ester, hemihydrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.