RefChem:1095998
TL;DR: RefChem:1095998 (CAS 19939-36-7) is a chemical compound with molecular formula C29H29ClN2O4S and molecular weight 536.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid
Also Known As: C25H25ClN2S.C4H4O4.1/2H2O, C25-H25-Cl-N2-S.C4-H4-O4.1/2H2-O, 8-Chloro-10-(4-benzylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate hemihydrate, Piperazine, 1-benzyl-4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate, hydrate (2:2:1), 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine; (E)-but-2-enedioic acid
| Molecular Formula | C29H29ClN2O4S |
|---|---|
| Molecular Weight | 536.15 g/mol |
| LogP | 5.618 |
| Topological Polar Surface Area | 81.08 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 536.1537 |
| Heavy Atoms | 37 |
| Complexity | 1243.7712 |
Chemical Identifiers
| CAS Number | 19939-36-7 |
|---|---|
| SMILES | C1CN(CCN1CC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1095998 (CAS 19939-36-7), with molecular formula C29H29ClN2O4S and molecular weight 536.15 g/mol. IUPAC: 1-benzyl-4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(E)-but-2-enedioic acid.
Chemical Property Profile of RefChem:1095998
Property Insights of RefChem:1095998
The XLogP value of 5.618 indicates that RefChem:1095998 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.08 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1095998. Following Lipinski's Rule of Five, RefChem:1095998 has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1095998?
The CAS number of RefChem:1095998 is 19939-36-7.
What is the molecular formula of RefChem:1095998?
The molecular formula of RefChem:1095998 is C29H29ClN2O4S.
What is the molecular weight of RefChem:1095998?
The molecular weight of RefChem:1095998 is 536.15 g/mol.
Where can I buy RefChem:1095998?
You can request a quote for RefChem:1095998 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1095998?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1095998 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.