(2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid
TL;DR: (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid (CAS 122977-48-4) is a chemical compound with molecular formula C12H12O6 and molecular weight 252.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid
Also Known As: NCIStruc1_000854, NCIStruc2_000930, (2R)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid, Butanedioic acid, (1,3-benzodioxol-5-ylmethyl)-, (S)-
| Molecular Formula | C12H12O6 |
|---|---|
| Molecular Weight | 252.06 g/mol |
| LogP | 1.1333 |
| Topological Polar Surface Area | 93.06 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 252.06339 |
| Heavy Atoms | 18 |
| Complexity | 481.45602 |
Chemical Identifiers
| CAS Number | 122977-48-4 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C[C@@H](CC(=O)O)C(=O)O |
Product Overview
(2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid (CAS 122977-48-4), with molecular formula C12H12O6 and molecular weight 252.06 g/mol. IUPAC: (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid.
Chemical Property Profile of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid
Property Insights of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid
The XLogP value of 1.1333 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid. The TPSA of 93.06 Ų falls within the moderate polarity range, balancing permeability and solubility for (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid. Following Lipinski's Rule of Five, (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid has 2 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 (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
The CAS number of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid is 122977-48-4.
What is the molecular formula of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
The molecular formula of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid is C12H12O6.
What is the molecular weight of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
The molecular weight of (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid is 252.06 g/mol.
Where can I buy (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
You can request a quote for (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid?
Yes, KEHONG BIO provides custom synthesis services for (2S)-2-(1,3-benzodioxol-5-ylmethyl)butanedioic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.