9-Phenanthrylmethyl isothiocyanate
TL;DR: 9-Phenanthrylmethyl isothiocyanate (CAS 17660-77-4) is a chemical compound with molecular formula C16H11NS and molecular weight 249.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(isothiocyanatomethyl)phenanthrene
Also Known As: 9-Phenanthrylmethyl isothiocyanate, 9-(isothiocyanatomethyl)phenanthrene, 9-Isothiocyanatomethylphenanthren, Phenanthrene,9-(isothiocyanatomethyl)-, ISOTHIOCYANATOMETHYL)PHENANTHRENE, 9-(
| Molecular Formula | C16H11NS |
|---|---|
| Molecular Weight | 249.06 g/mol |
| LogP | 5.7 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 249.06122 |
| Heavy Atoms | 18 |
| Complexity | 334.0 |
Chemical Identifiers
| CAS Number | 17660-77-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)CN=C=S |
| InChIKey | PPXLSNLFTUJTLD-UHFFFAOYSA-N |
Product Overview
9-Phenanthrylmethyl isothiocyanate (CAS 17660-77-4), with molecular formula C16H11NS and molecular weight 249.06 g/mol. IUPAC: 9-(isothiocyanatomethyl)phenanthrene.
Chemical Property Profile of 9-Phenanthrylmethyl isothiocyanate
Property Insights of 9-Phenanthrylmethyl isothiocyanate
The XLogP value of 5.7 indicates that 9-Phenanthrylmethyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, 9-Phenanthrylmethyl isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 9-Phenanthrylmethyl isothiocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 9-Phenanthrylmethyl isothiocyanate?
The CAS number of 9-Phenanthrylmethyl isothiocyanate is 17660-77-4.
What is the molecular formula of 9-Phenanthrylmethyl isothiocyanate?
The molecular formula of 9-Phenanthrylmethyl isothiocyanate is C16H11NS.
What is the molecular weight of 9-Phenanthrylmethyl isothiocyanate?
The molecular weight of 9-Phenanthrylmethyl isothiocyanate is 249.06 g/mol.
Where can I buy 9-Phenanthrylmethyl isothiocyanate?
You can request a quote for 9-Phenanthrylmethyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 9-Phenanthrylmethyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 9-Phenanthrylmethyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.