Paspaclavine
TL;DR: Paspaclavine (CAS 52052-65-0) is a chemical compound with molecular formula C18H22N2O and molecular weight 282.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
Also Known As: Paspaclavine, 8-Oxaergoline, 6,7-dimethyl-9-(1-methylethenyl)-, (7alpha,9alpha)-, (2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene, (2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene, (6aR,8R,10R,10aR)-7,8-dimethyl-10-(prop-1-en-2-yl)-6,6a,7,8,10,10a-hexahydro-4H-indolo[4,3-fg][3,1]benzoxazine
| Molecular Formula | C18H22N2O |
|---|---|
| Molecular Weight | 282.17 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 28.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 282.17322 |
| Heavy Atoms | 21 |
| Complexity | 437.0 |
Chemical Identifiers
| CAS Number | 52052-65-0 |
|---|---|
| SMILES | C[C@@H]1N([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H](O1)C(=C)C)C |
| InChIKey | KBOWIUHISHXEEI-PTFKWJCZSA-N |
Product Overview
Paspaclavine (CAS 52052-65-0), with molecular formula C18H22N2O and molecular weight 282.17 g/mol. IUPAC: (2R,3R,5R,7R)-5,6-dimethyl-3-prop-1-en-2-yl-4-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene.
Chemical Property Profile of Paspaclavine
Property Insights of Paspaclavine
The XLogP value of 3.7 indicates that Paspaclavine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 28.3 Ų, Paspaclavine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Paspaclavine has 1 hydrogen bond donor(s) and 2 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 Paspaclavine?
The CAS number of Paspaclavine is 52052-65-0.
What is the molecular formula of Paspaclavine?
The molecular formula of Paspaclavine is C18H22N2O.
What is the molecular weight of Paspaclavine?
The molecular weight of Paspaclavine is 282.17 g/mol.
Where can I buy Paspaclavine?
You can request a quote for Paspaclavine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Paspaclavine?
Yes, KEHONG BIO provides custom synthesis services for Paspaclavine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.