1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
TL;DR: 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) (CAS 21699-89-8) is a chemical compound with molecular formula C18H21NO4S and molecular weight 347.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium
Also Known As: 2,3,4,5-Tetrahydro-N-methyl-N-2-propynyl-1-benzothiepin-5-amine maleate, 1-BENZOTHIEPIN-5-AMINE, 2,3,4,5-TETRAHYDRO-N-METHYL-N-2-PROPYNYL-, MALEATE (1:1), 5-(N-Propargylmethylamino)-2,3,4,5-tetrahydro-1-benzothiepin hydrogen maleate, (Z)-4-hydroxy-4-oxobut-2-enoate; methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium, RefChem:1054914
| Molecular Formula | C18H21NO4S |
|---|---|
| Molecular Weight | 347.12 g/mol |
| LogP | 0.1386 |
| Topological Polar Surface Area | 81.87 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 347.11914 |
| Heavy Atoms | 24 |
| Complexity | 620.15106 |
Chemical Identifiers
| CAS Number | 21699-89-8 |
|---|---|
| SMILES | C[NH+](CC#C)C1CCCSC2=CC=CC=C12.C(=C\C(=O)[O-])\C(=O)O |
Product Overview
1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) (CAS 21699-89-8), with molecular formula C18H21NO4S and molecular weight 347.12 g/mol. IUPAC: (Z)-4-hydroxy-4-oxobut-2-enoate;methyl-prop-2-ynyl-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)azanium.
Chemical Property Profile of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
Property Insights of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)
The XLogP value of 0.1386 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1). The TPSA of 81.87 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1). Following Lipinski's Rule of Five, 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) has 2 hydrogen bond donor(s) and 4 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 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)?
The CAS number of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) is 21699-89-8.
What is the molecular formula of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)?
The molecular formula of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) is C18H21NO4S.
What is the molecular weight of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)?
The molecular weight of 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) is 347.12 g/mol.
Where can I buy 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)?
You can request a quote for 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for 1-Benzothiepin-5-amine, 2,3,4,5-tetrahydro-N-methyl-N-2-propynyl-, maleate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.