4-methyl-5-oxo-hexanoic acid methyl ester
TL;DR: 4-methyl-5-oxo-hexanoic acid methyl ester (CAS 36045-65-5) is a chemical compound with molecular formula C20H20N4O4S and molecular weight 412.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino)-2,4-dinitroaniline
Also Known As: 4-methyl-5-oxo-hexanoic acid methyl ester, 1-(2,4-dinitrophenyl)-2-(1,2,3,4,4a,11b-hexahydrodibenzo[b,d]thiepin-7(6h)-ylidene)hydrazine, N-(1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylidene, N-(1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino)-2,4-dinitroaniline
| Molecular Formula | C20H20N4O4S |
|---|---|
| Molecular Weight | 412.12 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 412.1205 |
| Heavy Atoms | 29 |
| Complexity | 649.0 |
Chemical Identifiers
| CAS Number | 36045-65-5 |
|---|---|
| SMILES | C1CCC2C(C1)C3=CC=CC=C3C(=NNC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])CS2 |
| InChIKey | MNSQHLWZCNELEF-UHFFFAOYSA-N |
Product Overview
4-methyl-5-oxo-hexanoic acid methyl ester (CAS 36045-65-5), with molecular formula C20H20N4O4S and molecular weight 412.12 g/mol. IUPAC: N-(1,2,3,4,4a,11b-hexahydrobenzo[d][1]benzothiepin-7-ylideneamino)-2,4-dinitroaniline.
Chemical Property Profile of 4-methyl-5-oxo-hexanoic acid methyl ester
Property Insights of 4-methyl-5-oxo-hexanoic acid methyl ester
The XLogP value of 6.0 indicates that 4-methyl-5-oxo-hexanoic acid methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting 4-methyl-5-oxo-hexanoic acid methyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-methyl-5-oxo-hexanoic acid methyl ester has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-methyl-5-oxo-hexanoic acid methyl ester?
The CAS number of 4-methyl-5-oxo-hexanoic acid methyl ester is 36045-65-5.
What is the molecular formula of 4-methyl-5-oxo-hexanoic acid methyl ester?
The molecular formula of 4-methyl-5-oxo-hexanoic acid methyl ester is C20H20N4O4S.
What is the molecular weight of 4-methyl-5-oxo-hexanoic acid methyl ester?
The molecular weight of 4-methyl-5-oxo-hexanoic acid methyl ester is 412.12 g/mol.
Where can I buy 4-methyl-5-oxo-hexanoic acid methyl ester?
You can request a quote for 4-methyl-5-oxo-hexanoic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-methyl-5-oxo-hexanoic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-methyl-5-oxo-hexanoic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.