4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid
TL;DR: 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid (CAS 353785-08-7) is a chemical compound with molecular formula C12H13NO5 and molecular weight 251.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoic acid
Also Known As: 4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoic acid, 4-[(1,3-benzodioxol-5-ylmethyl)amino]-4-oxobutanoic acid, 3-{[(2H-1,3-BENZODIOXOL-5-YL)METHYL]CARBAMOYL}PROPANOIC ACID, Cambridge id 7244646
| Molecular Formula | C12H13NO5 |
|---|---|
| Molecular Weight | 251.08 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 84.9 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 251.07938 |
| Heavy Atoms | 18 |
| Complexity | 320.0 |
Chemical Identifiers
| CAS Number | 353785-08-7 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CNC(=O)CCC(=O)O |
| InChIKey | ZGGBPHCYDTUFGI-UHFFFAOYSA-N |
Product Overview
4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid (CAS 353785-08-7), with molecular formula C12H13NO5 and molecular weight 251.08 g/mol. IUPAC: 4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoic acid.
Chemical Property Profile of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid
Property Insights of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid. The TPSA of 84.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid. Following Lipinski's Rule of Five, 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid has 2 hydrogen bond donor(s) and 5 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 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid?
The CAS number of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid is 353785-08-7.
What is the molecular formula of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid?
The molecular formula of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid is C12H13NO5.
What is the molecular weight of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid?
The molecular weight of 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid is 251.08 g/mol.
Where can I buy 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid?
You can request a quote for 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,3-Benzodioxol-5-ylmethylamino)-4-oxobutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.