A3077/0130110
TL;DR: A3077/0130110 (CAS 540774-28-5) is a chemical compound with molecular formula C31H29ClN4S and molecular weight 524.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
Also Known As: A3077/0130110, 1-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4-(p-tolyl)-5,6,7,8-tetrahydro-2a,3,4a-triazacyclopenta[cd]azulene-2-carbothioamide, 4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-1-(4-methylphenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
| Molecular Formula | C31H29ClN4S |
|---|---|
| Molecular Weight | 524.18 g/mol |
| LogP | 8.17236 |
| Topological Polar Surface Area | 34.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 524.1802 |
| Heavy Atoms | 37 |
| Complexity | 1642.1097 |
Chemical Identifiers
| CAS Number | 540774-28-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C2=NN3C(=C(C4=C3N2CCCC4)C5=CC=C(C=C5)Cl)C(=S)NC6=C(C=CC(=C6)C)C |
Product Overview
A3077/0130110 (CAS 540774-28-5), with molecular formula C31H29ClN4S and molecular weight 524.18 g/mol. IUPAC: 6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
Chemical Property Profile of A3077/0130110
Property Insights of A3077/0130110
The XLogP value of 8.17236 indicates that A3077/0130110 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.26 Ų, A3077/0130110 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, A3077/0130110 has 1 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of A3077/0130110?
The CAS number of A3077/0130110 is 540774-28-5.
What is the molecular formula of A3077/0130110?
The molecular formula of A3077/0130110 is C31H29ClN4S.
What is the molecular weight of A3077/0130110?
The molecular weight of A3077/0130110 is 524.18 g/mol.
Where can I buy A3077/0130110?
You can request a quote for A3077/0130110 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3077/0130110?
Yes, KEHONG BIO provides custom synthesis services for A3077/0130110 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.