Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride
TL;DR: Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride (CAS 111443-80-2) is a chemical compound with molecular formula C18H28ClNO and molecular weight 309.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one chloride
Also Known As: 2-((Hexahydro-1H-azepin-1-yl)methyl)-4'-methylbutyrophenone hydrochloride, 1-[2-(4-methylbenzoyl)butyl]azepanium chloride, 2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one chloride, BUTYROPHENONE, 2-((HEXAHYDRO-1H-AZEPIN-1-YL)METHYL)-4'-METHYL-, HYDROCHLORIDE, 2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one
| Molecular Formula | C18H28ClNO |
|---|---|
| Molecular Weight | 309.19 g/mol |
| LogP | -0.33 |
| Topological Polar Surface Area | 21.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 309.18594 |
| Heavy Atoms | 21 |
| Complexity | 286.0 |
Chemical Identifiers
| CAS Number | 111443-80-2 |
|---|---|
| SMILES | CCC(C[NH+]1CCCCCC1)C(=O)C2=CC=C(C=C2)C.[Cl-] |
| InChIKey | HZRIDNJQJALIEA-UHFFFAOYSA-N |
Product Overview
Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride (CAS 111443-80-2), with molecular formula C18H28ClNO and molecular weight 309.19 g/mol. IUPAC: 2-(azepan-1-ium-1-ylmethyl)-1-(4-methylphenyl)butan-1-one chloride.
Chemical Property Profile of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride
Property Insights of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride
The XLogP value of -0.33 indicates that Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 21.5 Ų, Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride 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 Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride?
The CAS number of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride is 111443-80-2.
What is the molecular formula of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride?
The molecular formula of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride is C18H28ClNO.
What is the molecular weight of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride?
The molecular weight of Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride is 309.19 g/mol.
Where can I buy Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride?
You can request a quote for Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Butyrophenone, 2-((hexahydro-1H-azepin-1-yl)methyl)-4'-methyl-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.