RefChem:227830
TL;DR: RefChem:227830 (CAS 96401-80-8) is a chemical compound with molecular formula C18H28Cl2N2O2 and molecular weight 374.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride
Also Known As: 1-Benzoxepin-5(2H)-one, 3,4-dihydro-7,8-dimethyl-4-((4-methyl-1-piperazinyl)methyl)-, dihydrochloride, 3,4-Dihydro-7,8-dimethyl-4-((4-methyl-1-piperazinyl)methyl)-1-benzoxepin-5(2H)-one 2HCl, 7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one dihydrochloride, 1-BENZOXEPIN-5(2H)-ONE, 3,4-DIHYDRO-7,8-DIMETHYL-4-((4-METHYL-1-PIPERAZINYL)METH, 7,8-Dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1-benzoxepin-5(2H)-one--hydrogen chloride (1/2)
| Molecular Formula | C18H28Cl2N2O2 |
|---|---|
| Molecular Weight | 374.15 g/mol |
| LogP | 2.98 |
| Topological Polar Surface Area | 32.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 374.15277 |
| Heavy Atoms | 24 |
| Complexity | 393.0 |
Chemical Identifiers
| CAS Number | 96401-80-8 |
|---|---|
| SMILES | CC1=CC2=C(C=C1C)OCCC(C2=O)CN3CCN(CC3)C.Cl.Cl |
| InChIKey | OAMAHFVWQCCIQX-UHFFFAOYSA-N |
Product Overview
RefChem:227830 (CAS 96401-80-8), with molecular formula C18H28Cl2N2O2 and molecular weight 374.15 g/mol. IUPAC: 7,8-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one;dihydrochloride.
Chemical Property Profile of RefChem:227830
Property Insights of RefChem:227830
The XLogP value of 2.98 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:227830. With a topological polar surface area (TPSA) of 32.8 Ų, RefChem:227830 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:227830 has 2 hydrogen bond donor(s) and 4 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:227830?
The CAS number of RefChem:227830 is 96401-80-8.
What is the molecular formula of RefChem:227830?
The molecular formula of RefChem:227830 is C18H28Cl2N2O2.
What is the molecular weight of RefChem:227830?
The molecular weight of RefChem:227830 is 374.15 g/mol.
Where can I buy RefChem:227830?
You can request a quote for RefChem:227830 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:227830?
Yes, KEHONG BIO provides custom synthesis services for RefChem:227830 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.