3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate
TL;DR: 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate (CAS 100123-29-3) is a chemical compound with molecular formula C12H10BrNO4 and molecular weight 310.98 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-nitrobenzoate
Also Known As: (4-bromo-2-methylbut-3-yn-2-yl) 4-nitrobenzoate, 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate, Benzoic acid, p-nitro-, 4-bromo-2-methyl-3-butyn-2-yl ester, 4-09-00-01086 (Beilstein Handbook Reference), 4-BROMO-2-METHYLBUT-3-YN-2-YL 4-NITROBENZOATE
| Molecular Formula | C12H10BrNO4 |
|---|---|
| Molecular Weight | 310.98 g/mol |
| LogP | 2.886 |
| Topological Polar Surface Area | 69.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 310.9793 |
| Heavy Atoms | 18 |
| Complexity | 525.24866 |
Chemical Identifiers
| CAS Number | 100123-29-3 |
|---|---|
| SMILES | CC(C)(C#CBr)OC(=O)C1=CC=C(C=C1)[N+](=O)[O-] |
Product Overview
3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate (CAS 100123-29-3), with molecular formula C12H10BrNO4 and molecular weight 310.98 g/mol. IUPAC: (4-bromo-2-methylbut-3-yn-2-yl) 4-nitrobenzoate.
Chemical Property Profile of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate
Property Insights of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate
The XLogP value of 2.886 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate. The TPSA of 69.44 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate. Following Lipinski's Rule of Five, 3-Butyn-2-ol, 4-bromo-2-methyl-, p-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 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate?
The CAS number of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate is 100123-29-3.
What is the molecular formula of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate?
The molecular formula of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate is C12H10BrNO4.
What is the molecular weight of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate?
The molecular weight of 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate is 310.98 g/mol.
Where can I buy 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate?
You can request a quote for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate 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-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 3-Butyn-2-ol, 4-bromo-2-methyl-, p-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.