KST-1B1031
TL;DR: KST-1B1031 (CAS 17696-64-9) is a chemical compound with molecular formula C12H17Cl2N3O4 and molecular weight 337.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]butanoic acid
Also Known As: KST-1B1031, 1(2h)-pyrimidinebutanoic acid, 5-[bis(2-chloroethyl)amino]-3,4-dihydro-2,4-dioxo-, 4-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]butan, 4-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]butanoic acid, 1(2H)-Pyrimidinebutanoicacid, 5-[bis(2-chloroethyl)amino]-3,4-dihydro-2,4-dioxo-
| Molecular Formula | C12H17Cl2N3O4 |
|---|---|
| Molecular Weight | 337.06 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 90.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 337.0596 |
| Heavy Atoms | 21 |
| Complexity | 436.0 |
Chemical Identifiers
| CAS Number | 17696-64-9 |
|---|---|
| SMILES | C1=C(C(=O)NC(=O)N1CCCC(=O)O)N(CCCl)CCCl |
| InChIKey | FETGXFMZMQESDC-UHFFFAOYSA-N |
Product Overview
KST-1B1031 (CAS 17696-64-9), with molecular formula C12H17Cl2N3O4 and molecular weight 337.06 g/mol. IUPAC: 4-[5-[bis(2-chloroethyl)amino]-2,4-dioxopyrimidin-1-yl]butanoic acid.
Chemical Property Profile of KST-1B1031
Property Insights of KST-1B1031
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for KST-1B1031. The TPSA of 90.0 Ų falls within the moderate polarity range, balancing permeability and solubility for KST-1B1031. Following Lipinski's Rule of Five, KST-1B1031 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 KST-1B1031?
The CAS number of KST-1B1031 is 17696-64-9.
What is the molecular formula of KST-1B1031?
The molecular formula of KST-1B1031 is C12H17Cl2N3O4.
What is the molecular weight of KST-1B1031?
The molecular weight of KST-1B1031 is 337.06 g/mol.
Where can I buy KST-1B1031?
You can request a quote for KST-1B1031 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for KST-1B1031?
Yes, KEHONG BIO provides custom synthesis services for KST-1B1031 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.