1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate
TL;DR: 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate (CAS 100380-45-8) is a chemical compound with molecular formula C13H14BrNO2 and molecular weight 295.02 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-aminobenzoate
Also Known As: 1-Pentyn-3-ol, 1-bromo-3-methyl-, p-aminobenzoate, 1-BROMO-3-METHYLPENT-1-YN-3-YL 4-AMINOBENZOATE, 4-14-00-01132 (Beilstein Handbook Reference), (1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate, Benzoic acid, p-amino-, 1-bromo-3-methyl-1-pentyn-3-yl ester
| Molecular Formula | C13H14BrNO2 |
|---|---|
| Molecular Weight | 295.02 g/mol |
| LogP | 2.9501 |
| Topological Polar Surface Area | 52.32 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 295.02078 |
| Heavy Atoms | 17 |
| Complexity | 458.54807 |
Chemical Identifiers
| CAS Number | 100380-45-8 |
|---|---|
| SMILES | CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N |
Product Overview
1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate (CAS 100380-45-8), with molecular formula C13H14BrNO2 and molecular weight 295.02 g/mol. IUPAC: (1-bromo-3-methylpent-1-yn-3-yl) 4-aminobenzoate.
Chemical Property Profile of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate
Property Insights of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate
The XLogP value of 2.9501 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate. With a topological polar surface area (TPSA) of 52.32 Ų, 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate has 1 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 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate?
The CAS number of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate is 100380-45-8.
What is the molecular formula of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate?
The molecular formula of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate is C13H14BrNO2.
What is the molecular weight of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate?
The molecular weight of 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate is 295.02 g/mol.
Where can I buy 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate?
You can request a quote for 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate 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-aminobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.