1-bromo-pentan-3-one
TL;DR: 1-bromo-pentan-3-one (CAS 42754-21-2) is a chemical compound with molecular formula C25H34N2OS and molecular weight 410.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[(4-tert-butylphenyl)methyl] N-[2-(3,5-dimethylcyclohexyl)-3-pyridinyl]carbamothioate
Also Known As: 1-bromo-pentan-3-one, Carbonimidothioic acid, 3-pyridinyl-, O-(3,5-dimethylcyclohexyl) S-((4-(1,1-dimethylethyl)phenyl)methyl) ester, S-[(4-tert-butylphenyl)methyl] N-[2-(3,5-dimethylcyclohexyl)pyridin-3-yl]carbamothioate, N-[2-(3,5-dimethylcyclohexyl)pyridin-3-yl]-1-[(4-tert-butylphenyl)methylsulfanyl]formamide, S-[(4-tert-Butylphenyl)methyl] hydrogen [2-(3,5-dimethylcyclohexyl)pyridin-3-yl]carbonimidothioate
| Molecular Formula | C25H34N2OS |
|---|---|
| Molecular Weight | 410.24 g/mol |
| LogP | 7.3841 |
| Topological Polar Surface Area | 41.99 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 410.2392 |
| Heavy Atoms | 29 |
| Complexity | 815.46216 |
Chemical Identifiers
| CAS Number | 42754-21-2 |
|---|---|
| SMILES | CC1CC(CC(C1)C2=C(C=CC=N2)NC(=O)SCC3=CC=C(C=C3)C(C)(C)C)C |
Product Overview
1-bromo-pentan-3-one (CAS 42754-21-2), with molecular formula C25H34N2OS and molecular weight 410.24 g/mol. IUPAC: S-[(4-tert-butylphenyl)methyl] N-[2-(3,5-dimethylcyclohexyl)-3-pyridinyl]carbamothioate.
Chemical Property Profile of 1-bromo-pentan-3-one
Property Insights of 1-bromo-pentan-3-one
The XLogP value of 7.3841 indicates that 1-bromo-pentan-3-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.99 Ų, 1-bromo-pentan-3-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-bromo-pentan-3-one has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-bromo-pentan-3-one?
The CAS number of 1-bromo-pentan-3-one is 42754-21-2.
What is the molecular formula of 1-bromo-pentan-3-one?
The molecular formula of 1-bromo-pentan-3-one is C25H34N2OS.
What is the molecular weight of 1-bromo-pentan-3-one?
The molecular weight of 1-bromo-pentan-3-one is 410.24 g/mol.
Where can I buy 1-bromo-pentan-3-one?
You can request a quote for 1-bromo-pentan-3-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-bromo-pentan-3-one?
Yes, KEHONG BIO provides custom synthesis services for 1-bromo-pentan-3-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.