硫胺素乙酸
TL;DR: 硫胺素乙酸 (CAS 22907-07-9) is a chemical compound with molecular formula C12H15N4O2S+ and molecular weight 279.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
硫胺素乙酸
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid
Also Known As: Thiamin acetic acid, Thiamine acetic acid, thiamine(1+) carboxylic acid, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(carboxymethyl)-4-methyl-1,3-thiazol-3-ium
| Molecular Formula | C12H15N4O2S+ |
|---|---|
| Molecular Weight | 279.09 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 279.09158 |
| Heavy Atoms | 19 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 22907-07-9 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC(=O)O |
| InChIKey | QNGQHEBFAUOYHC-UHFFFAOYSA-O |
Product Overview
硫胺素乙酸 (CAS 22907-07-9), with molecular formula C12H15N4O2S+ and molecular weight 279.09 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]acetic acid.
Chemical Property Profile of 硫胺素乙酸
Property Insights of 硫胺素乙酸
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 硫胺素乙酸. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 硫胺素乙酸. Following Lipinski's Rule of Five, 硫胺素乙酸 has 2 hydrogen bond donor(s) and 6 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 硫胺素乙酸?
The CAS number of 硫胺素乙酸 is 22907-07-9.
What is the molecular formula of 硫胺素乙酸?
The molecular formula of 硫胺素乙酸 is C12H15N4O2S+.
What is the molecular weight of 硫胺素乙酸?
The molecular weight of 硫胺素乙酸 is 279.09 g/mol.
Where can I buy 硫胺素乙酸?
You can request a quote for 硫胺素乙酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硫胺素乙酸?
Yes, KEHONG BIO provides custom synthesis services for 硫胺素乙酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.