EINECS 227-472-2
TL;DR: EINECS 227-472-2 (CAS 5855-99-2) is a chemical compound with molecular formula C18H15N3O4S2 and molecular weight 401.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid
Also Known As: 2-[4- phenyl]-6-methylbenzothiazole-7-sulphonicacid, 2-(4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)-6-methylbenzothiazole-7-sulphonic acid, 6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid, 6-Methyl-2-(4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)phenyl)benzo[d]thiazole-7-sulfonic acid, 6-methyl-2-[4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid
| Molecular Formula | C18H15N3O4S2 |
|---|---|
| Molecular Weight | 401.05 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 137.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 401.05038 |
| Heavy Atoms | 27 |
| Complexity | 727.0 |
Chemical Identifiers
| CAS Number | 5855-99-2 |
|---|---|
| SMILES | CC1=NN(C(=O)C1)C2=CC=C(C=C2)C3=NC4=C(S3)C(=C(C=C4)C)S(=O)(=O)O |
| InChIKey | IHXSKOQMJPMEFP-UHFFFAOYSA-N |
Product Overview
EINECS 227-472-2 (CAS 5855-99-2), with molecular formula C18H15N3O4S2 and molecular weight 401.05 g/mol. IUPAC: 6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid.
Chemical Property Profile of EINECS 227-472-2
Property Insights of EINECS 227-472-2
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for EINECS 227-472-2. The TPSA of 137.0 Ų falls within the moderate polarity range, balancing permeability and solubility for EINECS 227-472-2. Following Lipinski's Rule of Five, EINECS 227-472-2 has 1 hydrogen bond donor(s) and 7 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 EINECS 227-472-2?
The CAS number of EINECS 227-472-2 is 5855-99-2.
What is the molecular formula of EINECS 227-472-2?
The molecular formula of EINECS 227-472-2 is C18H15N3O4S2.
What is the molecular weight of EINECS 227-472-2?
The molecular weight of EINECS 227-472-2 is 401.05 g/mol.
Where can I buy EINECS 227-472-2?
You can request a quote for EINECS 227-472-2 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for EINECS 227-472-2?
Yes, KEHONG BIO provides custom synthesis services for EINECS 227-472-2 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.