(C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-
TL;DR: (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- (CAS 68037-45-6) is a chemical compound with molecular formula C21H26N2O6 and molecular weight 402.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-diisocyanato-2-methylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenol
Also Known As: (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-, Toluene diisocyanate, trimethylolpropane polymer, reaction product with phenol, 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, polymer with 1,3-diisocyanatomethylbenzene, phenol-blocked, 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; phenol
| Molecular Formula | C21H26N2O6 |
|---|---|
| Molecular Weight | 402.18 g/mol |
| LogP | 2.68152 |
| Topological Polar Surface Area | 140.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 402.17908 |
| Heavy Atoms | 29 |
| Complexity | 345.0 |
Chemical Identifiers
| CAS Number | 68037-45-6 |
|---|---|
| SMILES | CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.C1=CC=C(C=C1)O |
| InChIKey | GJCDBRPZSIRJMF-UHFFFAOYSA-N |
Product Overview
(C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- (CAS 68037-45-6), with molecular formula C21H26N2O6 and molecular weight 402.18 g/mol. IUPAC: 1,3-diisocyanato-2-methylbenzene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phenol.
Chemical Property Profile of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-
Property Insights of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-
The XLogP value of 2.68152 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-. The TPSA of 140.0 Ų indicates high polarity, suggesting (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- has 4 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 (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-?
The CAS number of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- is 68037-45-6.
What is the molecular formula of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-?
The molecular formula of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- is C21H26N2O6.
What is the molecular weight of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-?
The molecular weight of (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- is 402.18 g/mol.
Where can I buy (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-?
You can request a quote for (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x-?
Yes, KEHONG BIO provides custom synthesis services for (C9-H6-N2-O2.C6-H14-O3.C6-H6-O)x- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.