RefChem:1056648
TL;DR: RefChem:1056648 (CAS 104821-45-6) is a chemical compound with molecular formula C29H32ClFN4O9S and molecular weight 666.15625 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
bis((E)-but-2-enedioic acid);3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-3-hydroxypiperazin-1-yl]propanimidamide
Also Known As: (E)-but-2-enedioic acid;3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-3-hydroxypiperazin-1-yl]propanimidamide, 1-Piperazinepropanimidamide, 4-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-N-hydroxy-, (Z)-2-butenedioate, hydrate (2:4:1), (E)-but-2-enedioic acid; 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-3-hydroxypiperazin-1-yl]propanimidamide
Technical Specifications
| Molecular Formula | C29H32ClFN4O9S |
| Molecular Weight | 666.15625 g/mol |
| XLogP | 2.91317 |
| Topological Polar Surface Area (TPSA) | 251.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 666.15625 Da |
| Heavy Atoms | 45 |
| Complexity | 706.0 |
| SMILES | C1N(CC(N(C1)C2C3=C(SC4=C(C2)C=C(C=C4)Cl)C=C(C=C3)F)O)CCC(=N)N.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O |
| InChIKey | SXZHGDLENZZNPM-LVEZLNDCSA-N |
Chemical Property Profile of RefChem:1056648
Property Insights of RefChem:1056648
The XLogP value of 2.91317 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1056648. The TPSA of 251.0 Ų indicates high polarity, suggesting RefChem:1056648 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1056648 has 7 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:1056648?
The CAS number of RefChem:1056648 is 104821-45-6.
What is the molecular formula of RefChem:1056648?
The molecular formula of RefChem:1056648 is C29H32ClFN4O9S.
What is the molecular weight of RefChem:1056648?
The molecular weight of RefChem:1056648 is 666.15625 g/mol.
Where can I buy RefChem:1056648?
You can request a quote for RefChem:1056648 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:1056648?
Yes, CoreyChem provides custom synthesis services for RefChem:1056648 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.