ChemDiv1_021049
TL;DR: ChemDiv1_021049 (CAS 313379-99-6) is a chemical compound with molecular formula C25H20ClN5 and molecular weight 425.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-amino-2-benzyl-8-(4-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
Also Known As: ChemDiv1_021049, 6-amino-2-benzyl-8-(4-chlorophenyl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile, 6-amino-2-benzyl-8-(4-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile, 6-amino-2-benzyl-8-(4-chlorophenyl)-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile, 6-amino-8-(4-chlorophenyl)-2-benzyl-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-t ricarbonitrile
| Molecular Formula | C25H20ClN5 |
|---|---|
| Molecular Weight | 425.14 g/mol |
| LogP | 4.26554 |
| Topological Polar Surface Area | 100.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 425.14072 |
| Heavy Atoms | 31 |
| Complexity | 1161.6487 |
Chemical Identifiers
| CAS Number | 313379-99-6 |
|---|---|
| SMILES | C1C=C2C(CN1CC3=CC=CC=C3)C(C(C(=C2C#N)N)(C#N)C#N)C4=CC=C(C=C4)Cl |
Product Overview
ChemDiv1_021049 (CAS 313379-99-6), with molecular formula C25H20ClN5 and molecular weight 425.14 g/mol. IUPAC: 6-amino-2-benzyl-8-(4-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
Chemical Property Profile of ChemDiv1_021049
Property Insights of ChemDiv1_021049
The XLogP value of 4.26554 indicates that ChemDiv1_021049 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 100.63 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_021049. Following Lipinski's Rule of Five, ChemDiv1_021049 has 1 hydrogen bond donor(s) and 5 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 ChemDiv1_021049?
The CAS number of ChemDiv1_021049 is 313379-99-6.
What is the molecular formula of ChemDiv1_021049?
The molecular formula of ChemDiv1_021049 is C25H20ClN5.
What is the molecular weight of ChemDiv1_021049?
The molecular weight of ChemDiv1_021049 is 425.14 g/mol.
Where can I buy ChemDiv1_021049?
You can request a quote for ChemDiv1_021049 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_021049?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_021049 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.