A3077/0130108
TL;DR: A3077/0130108 (CAS 540774-31-0) is a chemical compound with molecular formula C31H30N4OS and molecular weight 506.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-benzyl-6-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
Also Known As: A3077/0130108, N-benzyl-1-(4-methoxyphenyl)-4-(p-tolyl)-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide, N-benzyl-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
| Molecular Formula | C31H30N4OS |
|---|---|
| Molecular Weight | 506.21 g/mol |
| LogP | 6.58842 |
| Topological Polar Surface Area | 43.49 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 506.21402 |
| Heavy Atoms | 37 |
| Complexity | 1564.3235 |
Chemical Identifiers
| CAS Number | 540774-31-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=NN3C(=C(C4=C3N2CCCC4)C5=CC=C(C=C5)OC)C(=S)NCC6=CC=CC=C6 |
Product Overview
A3077/0130108 (CAS 540774-31-0), with molecular formula C31H30N4OS and molecular weight 506.21 g/mol. IUPAC: N-benzyl-6-(4-methoxyphenyl)-2-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
Chemical Property Profile of A3077/0130108
Property Insights of A3077/0130108
The XLogP value of 6.58842 indicates that A3077/0130108 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.49 Ų, A3077/0130108 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, A3077/0130108 has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A3077/0130108?
The CAS number of A3077/0130108 is 540774-31-0.
What is the molecular formula of A3077/0130108?
The molecular formula of A3077/0130108 is C31H30N4OS.
What is the molecular weight of A3077/0130108?
The molecular weight of A3077/0130108 is 506.21 g/mol.
Where can I buy A3077/0130108?
You can request a quote for A3077/0130108 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3077/0130108?
Yes, KEHONG BIO provides custom synthesis services for A3077/0130108 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.