Danshensu
TL;DR: Danshensu (CAS 251909-04-3) is a chemical compound with molecular formula C35H42F2N2O6 and molecular weight 624.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4S)-1-phenyl-7-pyridin-3-ylheptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
Also Known As: Danshensu, 1j4r, 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]-PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER, 4-PHENYL-1-(3-PYRIDIN-3-YL-PROPYL)-BUTYL ESTER, (S)-4-phenyl-1-[3-(3-pyridyl)propyl]butyl N-[difluoro(3,4,5-trimethoxy)acetyl]-L-pipecolate
| Molecular Formula | C35H42F2N2O6 |
|---|---|
| Molecular Weight | 624.30 g/mol |
| LogP | 7.1 |
| Topological Polar Surface Area | 87.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 16 |
| Exact Mass | 624.3011 |
| Heavy Atoms | 45 |
| Complexity | 889.0 |
Chemical Identifiers
| CAS Number | 251909-04-3 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F |
| InChIKey | NBYCDVVSYOMFMS-VMPREFPWSA-N |
Product Overview
Danshensu (CAS 251909-04-3), with molecular formula C35H42F2N2O6 and molecular weight 624.30 g/mol. IUPAC: [(4S)-1-phenyl-7-pyridin-3-ylheptan-4-yl] (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate.
Chemical Property Profile of Danshensu
Property Insights of Danshensu
The XLogP value of 7.1 indicates that Danshensu is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 87.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Danshensu. Following Lipinski's Rule of Five, Danshensu has 0 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Danshensu?
The CAS number of Danshensu is 251909-04-3.
What is the molecular formula of Danshensu?
The molecular formula of Danshensu is C35H42F2N2O6.
What is the molecular weight of Danshensu?
The molecular weight of Danshensu is 624.30 g/mol.
Where can I buy Danshensu?
You can request a quote for Danshensu directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Danshensu?
Yes, KEHONG BIO provides custom synthesis services for Danshensu and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.