BAS 01104036
TL;DR: BAS 01104036 (CAS 293728-05-9) is a chemical compound with molecular formula C27H23N5O2 and molecular weight 449.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
Also Known As: BAS 01104036, A2128/0089342, ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate, ethyl (8S,8aR)-6-amino-8-(biphenyl-4-yl)-5,7,7-tricyano-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate, (8S,8aR)-ethyl 8-([1,1'-biphenyl]-4-yl)-6-amino-5,7,7-tricyano-1,7,8,8a-tetrahydroisoquinoline-2(3H)-carboxylate
| Molecular Formula | C27H23N5O2 |
|---|---|
| Molecular Weight | 449.19 g/mol |
| LogP | 4.23544 |
| Topological Polar Surface Area | 126.93 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 449.18518 |
| Heavy Atoms | 34 |
| Complexity | 1275.7612 |
Chemical Identifiers
| CAS Number | 293728-05-9 |
|---|---|
| SMILES | CCOC(=O)N1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)C4=CC=CC=C4 |
Product Overview
BAS 01104036 (CAS 293728-05-9), with molecular formula C27H23N5O2 and molecular weight 449.19 g/mol. IUPAC: ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(4-phenylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
Chemical Property Profile of BAS 01104036
Property Insights of BAS 01104036
The XLogP value of 4.23544 indicates that BAS 01104036 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.93 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 01104036. Following Lipinski's Rule of Five, BAS 01104036 has 1 hydrogen bond donor(s) and 6 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 BAS 01104036?
The CAS number of BAS 01104036 is 293728-05-9.
What is the molecular formula of BAS 01104036?
The molecular formula of BAS 01104036 is C27H23N5O2.
What is the molecular weight of BAS 01104036?
The molecular weight of BAS 01104036 is 449.19 g/mol.
Where can I buy BAS 01104036?
You can request a quote for BAS 01104036 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 01104036?
Yes, KEHONG BIO provides custom synthesis services for BAS 01104036 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.