1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol
TL;DR: 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol (CAS 9068-96-6) is a chemical compound with molecular formula C21H30N2O8 and molecular weight 438.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol
Also Known As: Adipic acid, 1,6-hexanediol, toluene diisocyanate polymer, Adipic acid, 1,6-hexanediol, toluenediisocyanate polymer, Adipic acid, 1,6 hexanediol, toluene diisocyanate polymer, Hexanedioic acid, polymer with 1,3-diisocyanatomethylbenzene and 1,6-hexanediol, (C9-H6-N2-O2.C6-H14-O2.C6-H10-O4)x-
| Molecular Formula | C21H30N2O8 |
|---|---|
| Molecular Weight | 438.20 g/mol |
| LogP | 3.17702 |
| Topological Polar Surface Area | 174.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Exact Mass | 438.20023 |
| Heavy Atoms | 31 |
| Complexity | 384.0 |
Chemical Identifiers
| CAS Number | 9068-96-6 |
|---|---|
| SMILES | CC1=C(C=CC=C1N=C=O)N=C=O.C(CCCO)CCO.C(CCC(=O)O)CC(=O)O |
| InChIKey | XTKYFNKPSZVLMO-UHFFFAOYSA-N |
Product Overview
1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol (CAS 9068-96-6), with molecular formula C21H30N2O8 and molecular weight 438.20 g/mol. IUPAC: 1,3-diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol.
Chemical Property Profile of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol
Property Insights of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol
The XLogP value of 3.17702 indicates that 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 174.0 Ų indicates high polarity, suggesting 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol has 4 hydrogen bond donor(s) and 10 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 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol?
The CAS number of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol is 9068-96-6.
What is the molecular formula of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol?
The molecular formula of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol is C21H30N2O8.
What is the molecular weight of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol?
The molecular weight of 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol is 438.20 g/mol.
Where can I buy 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol?
You can request a quote for 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Diisocyanato-2-methylbenzene;hexanedioic acid;hexane-1,6-diol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.