5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate
TL;DR: 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate (CAS 77195-29-0) is a chemical compound with molecular formula C30H33N3O5S and molecular weight 547.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;N-[3-(butoxymethyl)isoquinolin-6-yl]-4,4a,5,10-tetrahydro-3H-[1,3]thiazino[3,4-b]isoquinolin-1-imine
Also Known As: 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate, (E)-but-2-enedioic acid; N-[3-(butoxymethyl)isoquinolin-6-yl]-4,4a,5,10-tetrahydro-3H-[1,3]thiazino[3,4-b]isoquinolin-1-imine
| Molecular Formula | C30H33N3O5S |
|---|---|
| Molecular Weight | 547.21 g/mol |
| LogP | 5.8146 |
| Topological Polar Surface Area | 112.32 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 547.2141 |
| Heavy Atoms | 39 |
| Complexity | 1357.7148 |
Chemical Identifiers
| CAS Number | 77195-29-0 |
|---|---|
| SMILES | CCCCOCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3.C(=C/C(=O)O)\C(=O)O |
Product Overview
5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate (CAS 77195-29-0), with molecular formula C30H33N3O5S and molecular weight 547.21 g/mol. IUPAC: (E)-but-2-enedioic acid;N-[3-(butoxymethyl)isoquinolin-6-yl]-4,4a,5,10-tetrahydro-3H-[1,3]thiazino[3,4-b]isoquinolin-1-imine.
Chemical Property Profile of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate
Property Insights of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate
The XLogP value of 5.8146 indicates that 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 112.32 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate. Following Lipinski's Rule of Five, 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate?
The CAS number of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate is 77195-29-0.
What is the molecular formula of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate?
The molecular formula of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate is C30H33N3O5S.
What is the molecular weight of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate?
The molecular weight of 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate is 547.21 g/mol.
Where can I buy 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate?
You can request a quote for 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate?
Yes, KEHONG BIO provides custom synthesis services for 5-Isoquinolinamine, 3-(butoxymethyl)-N-(4,4a,5,10-tetrahydro-1H,3H-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-, (E)-2-butenedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.