3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate
TL;DR: 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate (CAS 99990-28-0) is a chemical compound with molecular formula C12H12BrNO2 and molecular weight 281.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-bromo-2-methylbut-3-yn-2-yl) 4-aminobenzoate
Also Known As: 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate, 4-14-00-01132 (Beilstein Handbook Reference), Benzoic acid, p-amino-, 4-bromo-2-methyl-3-butyn-2-yl ester, (4-bromo-2-methylbut-3-yn-2-yl) 4-aminobenzoate, 4-Bromo-2-methyl-3-butyn-2-ol p-aminobenzoate
| Molecular Formula | C12H12BrNO2 |
|---|---|
| Molecular Weight | 281.01 g/mol |
| LogP | 2.56 |
| Topological Polar Surface Area | 52.32 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 281.00513 |
| Heavy Atoms | 16 |
| Complexity | 440.32684 |
Chemical Identifiers
| CAS Number | 99990-28-0 |
|---|---|
| SMILES | CC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)N |
Product Overview
3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate (CAS 99990-28-0), with molecular formula C12H12BrNO2 and molecular weight 281.01 g/mol. IUPAC: (4-bromo-2-methylbut-3-yn-2-yl) 4-aminobenzoate.
Chemical Property Profile of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate
Property Insights of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate
The XLogP value of 2.56 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate. With a topological polar surface area (TPSA) of 52.32 Ų, 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Butyn-2-ol, 4-bromo-2-methyl-, p-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 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate?
The CAS number of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate is 99990-28-0.
What is the molecular formula of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate?
The molecular formula of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate is C12H12BrNO2.
What is the molecular weight of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate?
The molecular weight of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate is 281.01 g/mol.
Where can I buy 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate?
You can request a quote for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-aminobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.