dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate
TL;DR: dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate (CAS 638144-44-2) is a chemical compound with molecular formula C21H21N3O7 and molecular weight 427.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
Also Known As: dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate, dimethyl 5-({[3-nitro-4-(pyrrolidin-1-yl)phenyl]carbonyl}amino)benzene-1,3-dicarboxylate, Dimethyl 5-[(3-nitro-4-pyrrolidin-1-yl-benzoyl)amino]benzene-1,3-dicarboxylate, dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
| Molecular Formula | C21H21N3O7 |
|---|---|
| Molecular Weight | 427.14 g/mol |
| LogP | 3.0205 |
| Topological Polar Surface Area | 128.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 427.13794 |
| Heavy Atoms | 31 |
| Complexity | 1011.01404 |
Chemical Identifiers
| CAS Number | 638144-44-2 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-])C(=O)OC |
Product Overview
dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate (CAS 638144-44-2), with molecular formula C21H21N3O7 and molecular weight 427.14 g/mol. IUPAC: dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate
Property Insights of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate
The XLogP value of 3.0205 indicates that dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 128.08 Ų falls within the moderate polarity range, balancing permeability and solubility for dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate. Following Lipinski's Rule of Five, dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate has 1 hydrogen bond donor(s) and 8 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 dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate?
The CAS number of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate is 638144-44-2.
What is the molecular formula of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate?
The molecular formula of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate is C21H21N3O7.
What is the molecular weight of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate?
The molecular weight of dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate is 427.14 g/mol.
Where can I buy dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate?
You can request a quote for dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate?
Yes, KEHONG BIO provides custom synthesis services for dimethyl 5-(3-nitro-4-(pyrrolidin-1-yl)benzamido)isophthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.