RefChem:85941
TL;DR: RefChem:85941 (CAS 68083-48-7) is a chemical compound with molecular formula C20H36N4O4 and molecular weight 396.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(butan-2-ylideneamino) N-[3-[[(butan-2-ylideneamino)oxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
Also Known As: Isophorone diisocyanate, butanone oxime adduct, 2-Butanone, O-[[[[1,3,3-trimethyl-5-[[[[(1-methylpropylidene)amino]oxy]carbonyl]amino]cyclohexyl]methyl]amino]carbonyl]oxime, [(e)-butan-2-ylideneamino] N-[3-[[[(e)-butan-2-ylideneamino], 2-Butanone, O-((((1,3,3-trimethyl-5-(((((1-methylpropylidene)amino)oxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxime, {[(Butan-2-ylidene)amino]oxy}[(3-{[({[(butan-2-ylidene)amino]oxy}carbonyl)amino]methyl}-3,5,5-trimethylcyclohexyl)amino]methanone
| Molecular Formula | C20H36N4O4 |
|---|---|
| Molecular Weight | 396.27 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 396.27365 |
| Heavy Atoms | 28 |
| Complexity | 615.0 |
Chemical Identifiers
| CAS Number | 68083-48-7 |
|---|---|
| SMILES | CCC(=NOC(=O)NCC1(CC(CC(C1)(C)C)NC(=O)ON=C(C)CC)C)C |
| InChIKey | KYPAKYGHFWEDLY-UHFFFAOYSA-N |
Product Overview
RefChem:85941 (CAS 68083-48-7), with molecular formula C20H36N4O4 and molecular weight 396.27 g/mol. IUPAC: (butan-2-ylideneamino) N-[3-[[(butan-2-ylideneamino)oxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
Chemical Property Profile of RefChem:85941
Property Insights of RefChem:85941
The XLogP value of 3.7 indicates that RefChem:85941 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:85941. Following Lipinski's Rule of Five, RefChem:85941 has 2 hydrogen bond donor(s) and 6 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 RefChem:85941?
The CAS number of RefChem:85941 is 68083-48-7.
What is the molecular formula of RefChem:85941?
The molecular formula of RefChem:85941 is C20H36N4O4.
What is the molecular weight of RefChem:85941?
The molecular weight of RefChem:85941 is 396.27 g/mol.
Where can I buy RefChem:85941?
You can request a quote for RefChem:85941 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:85941?
Yes, KEHONG BIO provides custom synthesis services for RefChem:85941 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.