![3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid structure](/static/products/112/112930-61-7.png)
3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid
TL;DR: 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid (CAS 112930-61-7) is a chemical compound with molecular formula C18H16O2S and molecular weight 296.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3Z)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid
Also Known As: AE-641/30111011, 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid, AE-641/30103009, (3Z)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid
| Molecular Formula | C18H16O2S |
|---|---|
| Molecular Weight | 296.09 g/mol |
| LogP | 4.50712 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 296.0871 |
| Heavy Atoms | 21 |
| Complexity | 731.7482 |
Chemical Identifiers
| CAS Number | 112930-61-7 |
|---|---|
| SMILES | CC1=CC\2=C(C=C1)SCC3=CC=CC=C3/C2=C/CC(=O)O |
Product Overview
3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid (CAS 112930-61-7), with molecular formula C18H16O2S and molecular weight 296.09 g/mol. IUPAC: (3Z)-3-(2-methyl-6H-benzo[c][1]benzothiepin-11-ylidene)propanoic acid.
Chemical Property Profile of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid
Property Insights of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid
The XLogP value of 4.50712 indicates that 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 37.3 Ų, 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid has 1 hydrogen bond donor(s) and 2 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 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid?
The CAS number of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid is 112930-61-7.
What is the molecular formula of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid?
The molecular formula of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid is C18H16O2S.
What is the molecular weight of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid?
The molecular weight of 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid is 296.09 g/mol.
Where can I buy 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid?
You can request a quote for 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-methyldibenzo[b,e]thiepin-11(6H)-ylidene)propanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.