C31H29ClN22.2ClH.1/2H2O
TL;DR: C31H29ClN22.2ClH.1/2H2O (CAS 121943-11-1) is a chemical compound with molecular formula C31H31Cl3N2S and molecular weight 568.1274 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-benzhydryl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;dihydrochloride
Also Known As: C31H29ClN22.2ClH.1/2H2O, 1-Benzhydryl-4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)piperazine 2HCl hemihydrate, C31-H29-Cl-N2-2.2Cl-H.1/2H2-O, Piperazine, 1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(diphenylmethyl)-, hydrochloride, hydrate (2:4:1), 1-benzhydryl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine dihydrochloride
Technical Specifications
| Molecular Formula | C31H31Cl3N2S |
| Molecular Weight | 568.1274 g/mol |
| XLogP | 8.3392 |
| Topological Polar Surface Area (TPSA) | 31.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 568.1274 Da |
| Heavy Atoms | 37 |
| Complexity | 636.0 |
| SMILES | C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C(C5=CC=CC=C5)C6=CC=CC=C6.Cl.Cl |
| InChIKey | SAFABGBFYCEJGT-UHFFFAOYSA-N |
Chemical Property Profile of C31H29ClN22.2ClH.1/2H2O
Property Insights of C31H29ClN22.2ClH.1/2H2O
The XLogP value of 8.3392 indicates that C31H29ClN22.2ClH.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 31.8 Ų, C31H29ClN22.2ClH.1/2H2O exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C31H29ClN22.2ClH.1/2H2O has 2 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of C31H29ClN22.2ClH.1/2H2O?
The CAS number of C31H29ClN22.2ClH.1/2H2O is 121943-11-1.
What is the molecular formula of C31H29ClN22.2ClH.1/2H2O?
The molecular formula of C31H29ClN22.2ClH.1/2H2O is C31H31Cl3N2S.
What is the molecular weight of C31H29ClN22.2ClH.1/2H2O?
The molecular weight of C31H29ClN22.2ClH.1/2H2O is 568.1274 g/mol.
Where can I buy C31H29ClN22.2ClH.1/2H2O?
You can request a quote for C31H29ClN22.2ClH.1/2H2O directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for C31H29ClN22.2ClH.1/2H2O?
Yes, CoreyChem provides custom synthesis services for C31H29ClN22.2ClH.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.