RefChem:1083338
TL;DR: RefChem:1083338 (CAS 69439-47-0) is a chemical compound with molecular formula C38H32Cl2N2O4S2 and molecular weight 714.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;bis(3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine)
Also Known As: 10,11-Dihydro-8-chloro-N-2-propynyldibenzo(b,f)thiepin-10-amine (E)-2-butenedioate (2:1), Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-N-2-propynyl-, (E)-2-butenedioate (2:1), 8-Chloro-10-(propargylamino)-10,11-dihydrodibenzo(b,f)thiepin hemifumarate, (E)-but-2-enedioic acid; 3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine, RefChem:1083338
| Molecular Formula | C38H32Cl2N2O4S2 |
|---|---|
| Molecular Weight | 714.12 g/mol |
| LogP | 8.3342 |
| Topological Polar Surface Area | 98.66 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 714.11804 |
| Heavy Atoms | 48 |
| Complexity | 1748.4379 |
Chemical Identifiers
| CAS Number | 69439-47-0 |
|---|---|
| SMILES | C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C#CCNC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1083338 (CAS 69439-47-0), with molecular formula C38H32Cl2N2O4S2 and molecular weight 714.12 g/mol. IUPAC: (E)-but-2-enedioic acid;bis(3-chloro-N-prop-2-ynyl-5,6-dihydrobenzo[b][1]benzothiepin-5-amine).
Chemical Property Profile of RefChem:1083338
Property Insights of RefChem:1083338
The XLogP value of 8.3342 indicates that RefChem:1083338 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.66 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1083338. Following Lipinski's Rule of Five, RefChem:1083338 has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1083338?
The CAS number of RefChem:1083338 is 69439-47-0.
What is the molecular formula of RefChem:1083338?
The molecular formula of RefChem:1083338 is C38H32Cl2N2O4S2.
What is the molecular weight of RefChem:1083338?
The molecular weight of RefChem:1083338 is 714.12 g/mol.
Where can I buy RefChem:1083338?
You can request a quote for RefChem:1083338 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1083338?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1083338 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.