2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯
TL;DR: 2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯 (CAS 120934-96-5) is a chemical compound with molecular formula C22H21NO3 and molecular weight 347.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯
methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
Also Known As: nchembio.79-comp30, Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate, Lopac-F-131, Lopac0_000548, Tox21_500548
| Molecular Formula | C22H21NO3 |
|---|---|
| Molecular Weight | 347.15 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 59.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 347.15213 |
| Heavy Atoms | 26 |
| Complexity | 500.0 |
Chemical Identifiers
| CAS Number | 120934-96-5 |
|---|---|
| SMILES | CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3 |
| InChIKey | MDMWHKZANMNXTF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯 (CAS 120934-96-5), with molecular formula C22H21NO3 and molecular weight 347.15 g/mol. IUPAC: methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
Chemical Property Profile of 2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯
Property Insights of 2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯
The XLogP value of 4.6 indicates that methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.2 Ų, 2,5-二甲基-4-(2-苄基苯甲酰)-1H-吡咯-3-甲酸甲酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate has 1 hydrogen bond donor(s) and 3 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 methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate?
The CAS number of methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate is 120934-96-5.
What is the molecular formula of methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate?
The molecular formula of methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate is C22H21NO3.
What is the molecular weight of methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate?
The molecular weight of methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate is 347.15 g/mol.
Where can I buy methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate?
You can request a quote for methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2,5-dimethyl-4-(2-(phenylmethyl)benzoyl)-1H-pyrrole-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.