RefChem:1057701
TL;DR: RefChem:1057701 (CAS 93361-73-0) is a chemical compound with molecular formula C21H21NO4S and molecular weight 383.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-4-hydroxy-4-oxobut-2-enoate;12-methyl-2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Also Known As: 2,3,12,12a-Tetrahydro-2-methyl-1H-(1)benzothiepino(4,3,2-de)isoquinoline maleate, 1H-(1)Benzothiepino(4,3,2-de)isoquinoline, 2,3,12,12a-tetrahydro-2-methyl-, (Z)-2-butenedioate (1:1), 2-Methyl-2,3,12,12a-tetrahydro-1H-(1)benzothiepino(2,3,4-ed)isoquinoline hydrogen maleate, 2-Methyl-2,3,12,12a-tetrahydro-1H-7-thia-2-aza-pleiadene, 1H-(1)BENZOTHIEPINO(4,3,2-de)ISOQUINOLINE, 2,3,12,12a-TETRAHYDRO-2-METHYL-, (Z)-
| Molecular Formula | C21H21NO4S |
|---|---|
| Molecular Weight | 383.12 g/mol |
| LogP | 0.8829 |
| Topological Polar Surface Area | 81.87 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 383.11914 |
| Heavy Atoms | 27 |
| Complexity | 877.50037 |
Chemical Identifiers
| CAS Number | 93361-73-0 |
|---|---|
| SMILES | C[NH+]1CC2CC3=CC=CC=C3SC4=CC=CC(=C24)C1.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
RefChem:1057701 (CAS 93361-73-0), with molecular formula C21H21NO4S and molecular weight 383.12 g/mol. IUPAC: (Z)-4-hydroxy-4-oxobut-2-enoate;12-methyl-2-thia-12-azoniatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene.
Chemical Property Profile of RefChem:1057701
Property Insights of RefChem:1057701
The XLogP value of 0.8829 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1057701. The TPSA of 81.87 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1057701. Following Lipinski's Rule of Five, RefChem:1057701 has 2 hydrogen bond donor(s) and 4 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 RefChem:1057701?
The CAS number of RefChem:1057701 is 93361-73-0.
What is the molecular formula of RefChem:1057701?
The molecular formula of RefChem:1057701 is C21H21NO4S.
What is the molecular weight of RefChem:1057701?
The molecular weight of RefChem:1057701 is 383.12 g/mol.
Where can I buy RefChem:1057701?
You can request a quote for RefChem:1057701 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1057701?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1057701 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.