(S)-1,4-Benzodioxane-2-carboxylic acid
TL;DR: (S)-1,4-Benzodioxane-2-carboxylic acid (CAS 70918-53-5) is a chemical compound with molecular formula C9H8O4 and molecular weight 180.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
Also Known As: (S)-1,4-Benzodioxane-2-carboxylic acid, 4de5, 4g5f, (2S)-2,3-Dihydro-1,4-Benzodioxine-2-Carboxylic Acid, N-Acetyl-DL-phenylalanine
| Molecular Formula | C9H8O4 |
|---|---|
| Molecular Weight | 180.04 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 180.04225 |
| Heavy Atoms | 13 |
| Complexity | 204.0 |
Chemical Identifiers
| CAS Number | 70918-53-5 |
|---|---|
| SMILES | C1[C@H](OC2=CC=CC=C2O1)C(=O)O |
| InChIKey | HMBHAQMOBKLWRX-QMMMGPOBSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(S)-1,4-Benzodioxane-2-carboxylic acid (CAS 70918-53-5), with molecular formula C9H8O4 and molecular weight 180.04 g/mol. IUPAC: (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
Chemical Property Profile of (S)-1,4-Benzodioxane-2-carboxylic acid
Property Insights of (S)-1,4-Benzodioxane-2-carboxylic acid
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (S)-1,4-Benzodioxane-2-carboxylic acid. With a topological polar surface area (TPSA) of 55.8 Ų, (S)-1,4-Benzodioxane-2-carboxylic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (S)-1,4-Benzodioxane-2-carboxylic acid has 1 hydrogen bond donor(s) and 4 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 (S)-1,4-Benzodioxane-2-carboxylic acid?
The CAS number of (S)-1,4-Benzodioxane-2-carboxylic acid is 70918-53-5.
What is the molecular formula of (S)-1,4-Benzodioxane-2-carboxylic acid?
The molecular formula of (S)-1,4-Benzodioxane-2-carboxylic acid is C9H8O4.
What is the molecular weight of (S)-1,4-Benzodioxane-2-carboxylic acid?
The molecular weight of (S)-1,4-Benzodioxane-2-carboxylic acid is 180.04 g/mol.
Where can I buy (S)-1,4-Benzodioxane-2-carboxylic acid?
You can request a quote for (S)-1,4-Benzodioxane-2-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-1,4-Benzodioxane-2-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for (S)-1,4-Benzodioxane-2-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.