C28H30N4OS.ClH.1/2H2O
TL;DR: C28H30N4OS.ClH.1/2H2O (CAS 121942-95-8) is a chemical compound with molecular formula C28H31ClN4OS and molecular weight 506.1907 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[3-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one;hydrochloride
Also Known As: C28H30N4OS.ClH.1/2H2O, C28-H30-N4-O-S.Cl-H.1/2H2-O, 2H-Benzimidazol-2-one, 1,3-dihydro-1-(3-(4-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-1-piperazinyl)propyl)-, monohydrochloride, hydrate (2:2:1), 1-{3-[4-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)piperazin-1-yl]propyl}-1H-1,3-benzimidazol-2-ol--hydrogen chloride (1/1), 1-{3-[4-(6,11-Dihydrodibenzo[b,e]thiepin-11-yl)piperazin-1-yl]propyl}-1H-benzimidazol-2-ol--hydrogen chloride (1/1)
Technical Specifications
| Molecular Formula | C28H31ClN4OS |
| Molecular Weight | 506.1907 g/mol |
| XLogP | 5.1544 |
| Topological Polar Surface Area (TPSA) | 64.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 506.1907 Da |
| Heavy Atoms | 35 |
| Complexity | 698.0 |
| SMILES | C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C4C5=CC=CC=C5CSC6=CC=CC=C46.Cl |
| InChIKey | NXYWEWUTQMDBAR-UHFFFAOYSA-N |
Chemical Property Profile of C28H30N4OS.ClH.1/2H2O
Property Insights of C28H30N4OS.ClH.1/2H2O
The XLogP value of 5.1544 indicates that C28H30N4OS.ClH.1/2H2O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.1 Ų falls within the moderate polarity range, balancing permeability and solubility for C28H30N4OS.ClH.1/2H2O. Following Lipinski's Rule of Five, C28H30N4OS.ClH.1/2H2O has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of C28H30N4OS.ClH.1/2H2O?
The CAS number of C28H30N4OS.ClH.1/2H2O is 121942-95-8.
What is the molecular formula of C28H30N4OS.ClH.1/2H2O?
The molecular formula of C28H30N4OS.ClH.1/2H2O is C28H31ClN4OS.
What is the molecular weight of C28H30N4OS.ClH.1/2H2O?
The molecular weight of C28H30N4OS.ClH.1/2H2O is 506.1907 g/mol.
Where can I buy C28H30N4OS.ClH.1/2H2O?
You can request a quote for C28H30N4OS.ClH.1/2H2O directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for C28H30N4OS.ClH.1/2H2O?
Yes, CoreyChem provides custom synthesis services for C28H30N4OS.ClH.1/2H2O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.