CBKinase1_000536
TL;DR: CBKinase1_000536 (CAS 331234-20-9) is a chemical compound with molecular formula C13H14N2O4S2 and molecular weight 326.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid
Also Known As: CBKinase1_000536, CBKinase1_012936, BAS 00338158, AE-848/31941049, BRD-K98632954-001-01-2
| Molecular Formula | C13H14N2O4S2 |
|---|---|
| Molecular Weight | 326.04 g/mol |
| LogP | 2.0126 |
| Topological Polar Surface Area | 92.28 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 326.0395 |
| Heavy Atoms | 21 |
| Complexity | 778.3046 |
Chemical Identifiers
| CAS Number | 331234-20-9 |
|---|---|
| SMILES | CC1(CC2=C(CO1)SC3=C2C(=O)NC(=N3)SCC(=O)O)C |
Product Overview
CBKinase1_000536 (CAS 331234-20-9), with molecular formula C13H14N2O4S2 and molecular weight 326.04 g/mol. IUPAC: 2-[(12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetic acid.
Chemical Property Profile of CBKinase1_000536
Property Insights of CBKinase1_000536
The XLogP value of 2.0126 suggests moderate lipophilicity, balancing water solubility and membrane permeability for CBKinase1_000536. The TPSA of 92.28 Ų falls within the moderate polarity range, balancing permeability and solubility for CBKinase1_000536. Following Lipinski's Rule of Five, CBKinase1_000536 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 CBKinase1_000536?
The CAS number of CBKinase1_000536 is 331234-20-9.
What is the molecular formula of CBKinase1_000536?
The molecular formula of CBKinase1_000536 is C13H14N2O4S2.
What is the molecular weight of CBKinase1_000536?
The molecular weight of CBKinase1_000536 is 326.04 g/mol.
Where can I buy CBKinase1_000536?
You can request a quote for CBKinase1_000536 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CBKinase1_000536?
Yes, KEHONG BIO provides custom synthesis services for CBKinase1_000536 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.