Simonellite
TL;DR: Simonellite (CAS 27530-79-6) is a chemical compound with molecular formula C19H24 and molecular weight 252.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene
Also Known As: Simonellite, 1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene, 1,1-dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene, Phenanthrene, 1,2,3,4-tetrahydro-7-isopropyl-1,1-dimethyl-, Phenanthrene, 1,2,3,4-tetrahydro-1,1-dimethyl-7-(1-methylethyl)-
| Molecular Formula | C19H24 |
|---|---|
| Molecular Weight | 252.19 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 1 |
| Exact Mass | 252.1878 |
| Heavy Atoms | 19 |
| Complexity | 314.0 |
Chemical Identifiers
| CAS Number | 27530-79-6 |
|---|---|
| SMILES | CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C(CCC3)(C)C |
| InChIKey | XZDCNNOTTUOTGE-UHFFFAOYSA-N |
Product Overview
Simonellite (CAS 27530-79-6), with molecular formula C19H24 and molecular weight 252.19 g/mol. IUPAC: 1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene.
Chemical Property Profile of Simonellite
Property Insights of Simonellite
The XLogP value of 6.6 indicates that Simonellite is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, Simonellite exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Simonellite has 0 hydrogen bond donor(s) and 0 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Simonellite?
The CAS number of Simonellite is 27530-79-6.
What is the molecular formula of Simonellite?
The molecular formula of Simonellite is C19H24.
What is the molecular weight of Simonellite?
The molecular weight of Simonellite is 252.19 g/mol.
Where can I buy Simonellite?
You can request a quote for Simonellite directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Simonellite?
Yes, KEHONG BIO provides custom synthesis services for Simonellite and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.