1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate
TL;DR: 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate (CAS 100375-67-5) is a chemical compound with molecular formula C13H12BrNO4 and molecular weight 324.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1-bromo-3-methylpent-1-yn-3-yl) 4-nitrobenzoate
Also Known As: 1-Pentyn-3-ol, 1-bromo-3-methyl-, p-nitrobenzoate, 1-BROMO-3-METHYLPENT-1-YN-3-YL 4-NITROBENZOATE, 4-09-00-01087 (Beilstein Handbook Reference), (1-bromo-3-methylpent-1-yn-3-yl) 4-nitrobenzoate, Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester
| Molecular Formula | C13H12BrNO4 |
|---|---|
| Molecular Weight | 324.99 g/mol |
| LogP | 3.2761 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 324.99496 |
| Heavy Atoms | 19 |
| Complexity | 544.0019 |
Chemical Identifiers
| CAS Number | 100375-67-5 |
|---|---|
| SMILES | CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate (CAS 100375-67-5), with molecular formula C13H12BrNO4 and molecular weight 324.99 g/mol. IUPAC: (1-bromo-3-methylpent-1-yn-3-yl) 4-nitrobenzoate.
Chemical Property Profile of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate
Property Insights of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate
The XLogP value of 3.2761 indicates that 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate. Following Lipinski's Rule of Five, 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate has 0 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 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate?
The CAS number of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate is 100375-67-5.
What is the molecular formula of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate?
The molecular formula of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate is C13H12BrNO4.
What is the molecular weight of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate?
The molecular weight of 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate is 324.99 g/mol.
Where can I buy 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate?
You can request a quote for 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Bromo-3-methylpent-1-yn-3-yl 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.