3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid
TL;DR: 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid (CAS 887683-75-2) is a chemical compound with molecular formula C16H17NO3 and molecular weight 271.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
Also Known As: 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid, ASN 13801146, 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoic acid, BRD-K99162677-001-01-5, 3-[(3-acetyl-2,5-dimethylpyrrolyl)methyl]benzoic acid
| Molecular Formula | C16H17NO3 |
|---|---|
| Molecular Weight | 271.12 g/mol |
| LogP | 3.05404 |
| Topological Polar Surface Area | 59.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 271.12085 |
| Heavy Atoms | 20 |
| Complexity | 683.0256 |
Chemical Identifiers
| CAS Number | 887683-75-2 |
|---|---|
| SMILES | CC1=CC(=C(N1CC2=CC(=CC=C2)C(=O)O)C)C(=O)C |
Product Overview
3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid (CAS 887683-75-2), with molecular formula C16H17NO3 and molecular weight 271.12 g/mol. IUPAC: 3-[(3-acetyl-2,5-dimethylpyrrol-1-yl)methyl]benzoic acid.
Chemical Property Profile of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid
Property Insights of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid
The XLogP value of 3.05404 indicates that 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.3 Ų, 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid has 1 hydrogen bond donor(s) and 2 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 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid?
The CAS number of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid is 887683-75-2.
What is the molecular formula of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid?
The molecular formula of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid is C16H17NO3.
What is the molecular weight of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid?
The molecular weight of 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid is 271.12 g/mol.
Where can I buy 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid?
You can request a quote for 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-Acetyl-2,5-dimethyl-pyrrol-1-ylmethyl)-benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.