1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)
TL;DR: 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) (CAS 52774-45-5) is a chemical compound with molecular formula C9H17NO2 and molecular weight 171.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-methylazepan-3-yl) acetate
Also Known As: 1-Methyl-3-acetoxyhexahydroazepine, (1-methylazepan-3-yl) acetate, 1-Methylazepan-3-yl acetate, Hexahydro-1-methyl-1H-azepin-3-ol acetate (ester), 1H-AZEPIN-3-OL, HEXAHYDRO-1-METHYL-, ACETATE (ester)
| Molecular Formula | C9H17NO2 |
|---|---|
| Molecular Weight | 171.13 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 171.12593 |
| Heavy Atoms | 12 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 52774-45-5 |
|---|---|
| SMILES | CC(=O)OC1CCCCN(C1)C |
| InChIKey | HDCWURBOMBHSRI-UHFFFAOYSA-N |
Product Overview
1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) (CAS 52774-45-5), with molecular formula C9H17NO2 and molecular weight 171.13 g/mol. IUPAC: (1-methylazepan-3-yl) acetate.
Chemical Property Profile of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)
Property Insights of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester). With a topological polar surface area (TPSA) of 29.5 Ų, 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) has 0 hydrogen bond donor(s) and 3 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 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)?
The CAS number of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) is 52774-45-5.
What is the molecular formula of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)?
The molecular formula of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) is C9H17NO2.
What is the molecular weight of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)?
The molecular weight of 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) is 171.13 g/mol.
Where can I buy 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)?
You can request a quote for 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)?
Yes, KEHONG BIO provides custom synthesis services for 1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.