RefChem:311408
TL;DR: RefChem:311408 (CAS 80952-17-6) is a chemical compound with molecular formula C13H15ClN2O and molecular weight 250.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
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-9-Oxaergoline hydrochloride, (6-aRs,10-ars)-4,6,6a,8,9,10a-hexahydro-7H-indolo(3,4-gh)(1,4)benzoxazine hydrochloride, 7H-Indolo(3,4-gh)(1,4)benzoxazine, 4,6,6a,8,9,10a-hexahydro-, monohydrochloride, (+-)-, (6-ars,10-ars), 7H-INDOLO(3,4-gh)(1,4)BENZOXAZINE, 4,6,6a,8,9,10a-HEXAHYDRO-, MONOHYDROCHLORIDE,, RefChem:311408
| Molecular Formula | C13H15ClN2O |
|---|---|
| Molecular Weight | 250.09 g/mol |
| LogP | -2.27 |
| Topological Polar Surface Area | 41.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 250.0873 |
| Heavy Atoms | 17 |
| Complexity | 283.0 |
Chemical Identifiers
| CAS Number | 80952-17-6 |
|---|---|
| SMILES | C1COC2C([NH2+]1)CC3=CNC4=CC=CC2=C34.[Cl-] |
| InChIKey | PTUOLUUBVUGVEC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:311408 (CAS 80952-17-6), with molecular formula C13H15ClN2O and molecular weight 250.09 g/mol. IUPAC: 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:311408
Property Insights of RefChem:311408
The XLogP value of -2.27 indicates that RefChem:311408 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 41.6 Ų, RefChem:311408 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:311408 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:311408?
The CAS number of RefChem:311408 is 80952-17-6.
What is the molecular formula of RefChem:311408?
The molecular formula of RefChem:311408 is C13H15ClN2O.
What is the molecular weight of RefChem:311408?
The molecular weight of RefChem:311408 is 250.09 g/mol.
Where can I buy RefChem:311408?
You can request a quote for RefChem:311408 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:311408?
Yes, KEHONG BIO provides custom synthesis services for RefChem:311408 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.