NCI60_002247
TL;DR: NCI60_002247 (CAS 64618-57-1) is a chemical compound with molecular formula C22H31N3O4 and molecular weight 401.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(4-butylphenyl)-2,5-dimethyl-4-(methylcarbamoyloxymethyl)pyrrol-3-yl]methyl N-methylcarbamate
Also Known As: NCI60_002247, [1-(4-butylphenyl)-2,5-dimethyl-4-(methylcarbamoyloxymethyl)pyrrol-3-yl]methyl N-methylcarbamate, [1-(4-Butylphenyl)-2,5-dimethyl-1H-pyrrole-3,4-diyl]bis(methylene) bis(methylcarbamate), 1H-Pyrrole-3, 1-(4-butylphenyl)-2,5-dimethyl-, bis(methylcarbamate) (ester), 1H-Pyrrole-3, 1-(4-butylphenyl)-2,5-dimethyl-,bis(methylcarbamate) (ester)
| Molecular Formula | C22H31N3O4 |
|---|---|
| Molecular Weight | 401.23 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 81.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 10 |
| Exact Mass | 401.23145 |
| Heavy Atoms | 29 |
| Complexity | 490.0 |
Chemical Identifiers
| CAS Number | 64618-57-1 |
|---|---|
| SMILES | CCCCC1=CC=C(C=C1)N2C(=C(C(=C2C)COC(=O)NC)COC(=O)NC)C |
| InChIKey | OJPMBLRAELYHST-UHFFFAOYSA-N |
Product Overview
NCI60_002247 (CAS 64618-57-1), with molecular formula C22H31N3O4 and molecular weight 401.23 g/mol. IUPAC: [1-(4-butylphenyl)-2,5-dimethyl-4-(methylcarbamoyloxymethyl)pyrrol-3-yl]methyl N-methylcarbamate.
Chemical Property Profile of NCI60_002247
Property Insights of NCI60_002247
The XLogP value of 4.0 indicates that NCI60_002247 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.6 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_002247. Following Lipinski's Rule of Five, NCI60_002247 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 NCI60_002247?
The CAS number of NCI60_002247 is 64618-57-1.
What is the molecular formula of NCI60_002247?
The molecular formula of NCI60_002247 is C22H31N3O4.
What is the molecular weight of NCI60_002247?
The molecular weight of NCI60_002247 is 401.23 g/mol.
Where can I buy NCI60_002247?
You can request a quote for NCI60_002247 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_002247?
Yes, KEHONG BIO provides custom synthesis services for NCI60_002247 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.