RefChem:311411
TL;DR: RefChem:311411 (CAS 80952-18-7) is a chemical compound with molecular formula C16H21ClN2O and molecular weight 292.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-propyl-3-oxa-11-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene chloride
Also Known As: (+-)-trans-6-n-Propyl-9-oxaergoline hydrochloride, (6-aRs,10-ars)-4,6,6a,8,9,10a-hexahydro-7-propyl-7H-indolo(3,4-gh)(1,4)benzoxazine HCl, 7H-Indolo(3,4-gh)(1,4)benzoxazine, 4,6,6a,8,9,10a-hexahydro-7-propyl-, monohydrochloride, (+-)-, (6-ars,10-ars)-, 7H-INDOLO(3,4-gh)(1,4)BENZOXAZINE, 4,6,6a,8,9,10a-HEXAHYDRO-7-PROPYL-, MONOHYDRO, RefChem:311411
| Molecular Formula | C16H21ClN2O |
|---|---|
| Molecular Weight | 292.13 g/mol |
| LogP | -1.54 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 292.13425 |
| Heavy Atoms | 20 |
| Complexity | 335.0 |
Chemical Identifiers
| CAS Number | 80952-18-7 |
|---|---|
| SMILES | CCC[NH+]1CCOC2C1CC3=CNC4=CC=CC2=C34.[Cl-] |
| InChIKey | PNOZBKNRNVWLEB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:311411 (CAS 80952-18-7), with molecular formula C16H21ClN2O and molecular weight 292.13 g/mol. IUPAC: 6-propyl-3-oxa-11-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene chloride.
Chemical Property Profile of RefChem:311411
Property Insights of RefChem:311411
The XLogP value of -1.54 indicates that RefChem:311411 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 29.5 Ų, RefChem:311411 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:311411 has 2 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 RefChem:311411?
The CAS number of RefChem:311411 is 80952-18-7.
What is the molecular formula of RefChem:311411?
The molecular formula of RefChem:311411 is C16H21ClN2O.
What is the molecular weight of RefChem:311411?
The molecular weight of RefChem:311411 is 292.13 g/mol.
Where can I buy RefChem:311411?
You can request a quote for RefChem:311411 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:311411?
Yes, KEHONG BIO provides custom synthesis services for RefChem:311411 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.