Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate
TL;DR: Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate (CAS 86490-20-2) is a chemical compound with molecular formula C22H27ClN2O3S2 and molecular weight 466.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid
Also Known As: Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate, 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine; methanesulfonic acid, Methanesulfonic acid--2-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)octahydropyrrolo[1,2-a]pyrazine (1/1), RefChem:378185
| Molecular Formula | C22H27ClN2O3S2 |
|---|---|
| Molecular Weight | 466.12 g/mol |
| LogP | 4.3724 |
| Topological Polar Surface Area | 60.85 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 466.11517 |
| Heavy Atoms | 30 |
| Complexity | 1007.19226 |
Chemical Identifiers
| CAS Number | 86490-20-2 |
|---|---|
| SMILES | CS(=O)(=O)O.C1CC2CN(CCN2C1)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl |
Product Overview
Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate (CAS 86490-20-2), with molecular formula C22H27ClN2O3S2 and molecular weight 466.12 g/mol. IUPAC: 2-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;methanesulfonic acid.
Chemical Property Profile of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate
Property Insights of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate
The XLogP value of 4.3724 indicates that Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.85 Ų falls within the moderate polarity range, balancing permeability and solubility for Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate. Following Lipinski's Rule of Five, Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate has 1 hydrogen bond donor(s) and 5 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 Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate?
The CAS number of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate is 86490-20-2.
What is the molecular formula of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate?
The molecular formula of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate is C22H27ClN2O3S2.
What is the molecular weight of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate?
The molecular weight of Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate is 466.12 g/mol.
Where can I buy Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate?
You can request a quote for Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate?
Yes, KEHONG BIO provides custom synthesis services for Pyrrolo(1,2-a)pyrazine, octahydro-2-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, monomethanesulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.