Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)
TL;DR: Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) (CAS 98796-34-0) is a chemical compound with molecular formula C21H21NO5S and molecular weight 399.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
Also Known As: Spiro(piperidine-4,6'-dibenz(b,e)-1,4-oxathiepin) hydrogen maleate, Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1), (Z)-but-2-enedioic acid; spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine], RefChem:1098921
| Molecular Formula | C21H21NO5S |
|---|---|
| Molecular Weight | 399.11 g/mol |
| LogP | 3.5207 |
| Topological Polar Surface Area | 95.86 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 399.11404 |
| Heavy Atoms | 28 |
| Complexity | 873.8696 |
Chemical Identifiers
| CAS Number | 98796-34-0 |
|---|---|
| SMILES | C1CNCCC12C3=CC=CC=C3SC4=CC=CC=C4O2.C(=C\C(=O)O)\C(=O)O |
Product Overview
Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) (CAS 98796-34-0), with molecular formula C21H21NO5S and molecular weight 399.11 g/mol. IUPAC: (Z)-but-2-enedioic acid;spiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].
Chemical Property Profile of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)
Property Insights of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)
The XLogP value of 3.5207 indicates that Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.86 Ų falls within the moderate polarity range, balancing permeability and solubility for Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1). Following Lipinski's Rule of Five, Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)?
The CAS number of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) is 98796-34-0.
What is the molecular formula of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)?
The molecular formula of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) is C21H21NO5S.
What is the molecular weight of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)?
The molecular weight of Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) is 399.11 g/mol.
Where can I buy Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)?
You can request a quote for Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Spiro(11H-dibenz(b,e)(1,4)oxathiepin-11,4'-piperidine), (Z)-2-butenedioate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.