IFLab1_001277
TL;DR: IFLab1_001277 (CAS 109164-47-8) is a chemical compound with molecular formula C13H14N2O3S and molecular weight 278.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid
Also Known As: IFLab1_001277, IDI1_009144, 3-(4-oxo-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidin-2-yl)propanoic acid, 3-(4-Oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl)-propionic acid, 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid
| Molecular Formula | C13H14N2O3S |
|---|---|
| Molecular Weight | 278.07 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 278.0725 |
| Heavy Atoms | 19 |
| Complexity | 438.0 |
Chemical Identifiers
| CAS Number | 109164-47-8 |
|---|---|
| SMILES | C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CCC(=O)O |
| InChIKey | ZUYIZUTYDFCUMM-UHFFFAOYSA-N |
Product Overview
IFLab1_001277 (CAS 109164-47-8), with molecular formula C13H14N2O3S and molecular weight 278.07 g/mol. IUPAC: 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid.
Chemical Property Profile of IFLab1_001277
Property Insights of IFLab1_001277
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for IFLab1_001277. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for IFLab1_001277. Following Lipinski's Rule of Five, IFLab1_001277 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 IFLab1_001277?
The CAS number of IFLab1_001277 is 109164-47-8.
What is the molecular formula of IFLab1_001277?
The molecular formula of IFLab1_001277 is C13H14N2O3S.
What is the molecular weight of IFLab1_001277?
The molecular weight of IFLab1_001277 is 278.07 g/mol.
Where can I buy IFLab1_001277?
You can request a quote for IFLab1_001277 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for IFLab1_001277?
Yes, KEHONG BIO provides custom synthesis services for IFLab1_001277 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.