4-Azido-2-nitrobenzoylthiamine
TL;DR: 4-Azido-2-nitrobenzoylthiamine (CAS 83364-13-0) is a chemical compound with molecular formula C19H20Br2N8O4S and molecular weight 613.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-azido-2-nitrobenzoate;bromide;hydrobromide
Also Known As: 4-Anbt, 4-Azido-2-nitrobenzoylthiamine, Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-((4-azido-2-nitrobenzoyl)oxy)ethyl)-4-methyl-, bromide, monohydrobromide, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-azido-2-nitrobenzoate;bromide;hydrobromide, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[(4-azido-2-nitrobenzoyl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium bromide hydrobromide(1:1:1)
| Molecular Formula | C19H20Br2N8O4S |
|---|---|
| Molecular Weight | 613.97 g/mol |
| LogP | 0.90434 |
| Topological Polar Surface Area | 170.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 8 |
| Exact Mass | 613.9695 |
| Heavy Atoms | 34 |
| Complexity | 718.0 |
Chemical Identifiers
| CAS Number | 83364-13-0 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C3=C(C=C(C=C3)N=[N+]=[N-])[N+](=O)[O-].Br.[Br-] |
| InChIKey | KPYQSGABZUVMOY-UHFFFAOYSA-M |
Product Overview
4-Azido-2-nitrobenzoylthiamine (CAS 83364-13-0), with molecular formula C19H20Br2N8O4S and molecular weight 613.97 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl 4-azido-2-nitrobenzoate;bromide;hydrobromide.
Chemical Property Profile of 4-Azido-2-nitrobenzoylthiamine
Property Insights of 4-Azido-2-nitrobenzoylthiamine
The XLogP value of 0.90434 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Azido-2-nitrobenzoylthiamine. The TPSA of 170.0 Ų indicates high polarity, suggesting 4-Azido-2-nitrobenzoylthiamine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-Azido-2-nitrobenzoylthiamine has 2 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-Azido-2-nitrobenzoylthiamine?
The CAS number of 4-Azido-2-nitrobenzoylthiamine is 83364-13-0.
What is the molecular formula of 4-Azido-2-nitrobenzoylthiamine?
The molecular formula of 4-Azido-2-nitrobenzoylthiamine is C19H20Br2N8O4S.
What is the molecular weight of 4-Azido-2-nitrobenzoylthiamine?
The molecular weight of 4-Azido-2-nitrobenzoylthiamine is 613.97 g/mol.
Where can I buy 4-Azido-2-nitrobenzoylthiamine?
You can request a quote for 4-Azido-2-nitrobenzoylthiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Azido-2-nitrobenzoylthiamine?
Yes, KEHONG BIO provides custom synthesis services for 4-Azido-2-nitrobenzoylthiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.