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 295.02078 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(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
Technical Specifications
| Molecular Formula | C13H14BrNO2 |
| Molecular Weight | 295.02078 g/mol |
| XLogP | 3.4 |
| Topological Polar Surface Area (TPSA) | 52.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 295.02078 Da |
| Heavy Atoms | 17 |
| Complexity | 336.0 |
| SMILES | CCC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N |
| InChIKey | HGMXMZRLNUIVHU-UHFFFAOYSA-N |
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 3.4 indicates that 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.3 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
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 295.02078 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 CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Bromo-3-methylpent-1-yn-3-yl 4-aminobenzoate?
Yes, CoreyChem 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.