p-xylylene diisothiocyanate
TL;DR: p-xylylene diisothiocyanate (CAS 10140-01-9) is a chemical compound with molecular formula C28H33NO5 and molecular weight 463.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]-8-azabicyclo[3.2.1]octane
Also Known As: p-xylylene diisothiocyanate, 3-alpha-((3-Methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)tropane maleate, 1-alpha-H,5-alpha-H-Tropane, 3-alpha-((10,11-dihydro-3-methyl-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-, maleate (1:1), (E)-but-2-enedioic acid,8-methyl-3-[(2-methyl-6,11-dihydro-5H-dibenzo[1,2-e:1',2'-f][7]annulen-11-yl)oxy]-8-azabicyclo[3.2.1]octane, RefChem:1054819
| Molecular Formula | C28H33NO5 |
|---|---|
| Molecular Weight | 463.24 g/mol |
| LogP | 4.53662 |
| Topological Polar Surface Area | 87.07 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 463.23587 |
| Heavy Atoms | 34 |
| Complexity | 1048.2162 |
Chemical Identifiers
| CAS Number | 10140-01-9 |
|---|---|
| SMILES | CC1=CC2=C(CCC3=CC=CC=C3C2OC4CC5CCC(C4)N5C)C=C1.C(=C/C(=O)O)\C(=O)O |
Product Overview
p-xylylene diisothiocyanate (CAS 10140-01-9), with molecular formula C28H33NO5 and molecular weight 463.24 g/mol. IUPAC: (E)-but-2-enedioic acid;8-methyl-3-[(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)oxy]-8-azabicyclo[3.2.1]octane.
Chemical Property Profile of p-xylylene diisothiocyanate
Property Insights of p-xylylene diisothiocyanate
The XLogP value of 4.53662 indicates that p-xylylene diisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.07 Ų falls within the moderate polarity range, balancing permeability and solubility for p-xylylene diisothiocyanate. Following Lipinski's Rule of Five, p-xylylene diisothiocyanate 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 p-xylylene diisothiocyanate?
The CAS number of p-xylylene diisothiocyanate is 10140-01-9.
What is the molecular formula of p-xylylene diisothiocyanate?
The molecular formula of p-xylylene diisothiocyanate is C28H33NO5.
What is the molecular weight of p-xylylene diisothiocyanate?
The molecular weight of p-xylylene diisothiocyanate is 463.24 g/mol.
Where can I buy p-xylylene diisothiocyanate?
You can request a quote for p-xylylene diisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-xylylene diisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for p-xylylene diisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.