3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester
TL;DR: 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester (CAS 81575-46-4) is a chemical compound with molecular formula C19H27Cl2N4O3S+ and molecular weight 461.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]pentanoic acid
Also Known As: Ddaaoe, 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester, Oxythiamine 3-(2,2-dichlorodiethyl)aminopropionate, (3R)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]pentanoic acid, 5-(2-(3-Bis(2-(chloroethyl)amino)-1-oxopropoxy)ethyl)-3-((1,4-dihydro-2-methyl-4-oxo-5-pyrimidinyl)methyl)-4-methylthiazolium
| Molecular Formula | C19H27Cl2N4O3S+ |
|---|---|
| Molecular Weight | 461.12 g/mol |
| LogP | 2.33954 |
| Topological Polar Surface Area | 90.17 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 12 |
| Exact Mass | 461.1181 |
| Heavy Atoms | 29 |
| Complexity | 865.3794 |
Chemical Identifiers
| CAS Number | 81575-46-4 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CC[C@H](CC(=O)O)N(CCCl)CCCl |
Product Overview
3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester (CAS 81575-46-4), with molecular formula C19H27Cl2N4O3S+ and molecular weight 461.12 g/mol. IUPAC: (3R)-3-[bis(2-chloroethyl)amino]-5-[4-methyl-3-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-thiazol-3-ium-5-yl]pentanoic acid.
Chemical Property Profile of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester
Property Insights of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester
The XLogP value of 2.33954 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester. The TPSA of 90.17 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester. Following Lipinski's Rule of Five, 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester has 2 hydrogen bond donor(s) and 5 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-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester?
The CAS number of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester is 81575-46-4.
What is the molecular formula of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester?
The molecular formula of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester is C19H27Cl2N4O3S+.
What is the molecular weight of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester?
The molecular weight of 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester is 461.12 g/mol.
Where can I buy 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester?
You can request a quote for 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester?
Yes, KEHONG BIO provides custom synthesis services for 3-(2,2-Dichlorodiethyl)aminopropionic acid oxythiamine ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.