RefChem:358029
TL;DR: RefChem:358029 (CAS 539811-77-3) is a chemical compound with molecular formula C21H21ClFN5O and molecular weight 413.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
Also Known As: A2917/0122915, 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea, 1-(3-CHLOROPHENYL)-3-(4-FLUOROPHENYL)-3-({5H,6H,7H,8H,9H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YL}METHYL)UREA, N'-(3-Chlorophenyl)-N-(4-fluorophenyl)-N-((6,7,8,9-tetrahydro-5H-1,2,4-triazolo(4,3-a)azepin-3-yl)methyl)urea, N'-(3-Chlorophenyl)-N-(4-fluorophenyl)-N-[(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)methyl]urea
| Molecular Formula | C21H21ClFN5O |
|---|---|
| Molecular Weight | 413.14 g/mol |
| LogP | 5.0357 |
| Topological Polar Surface Area | 63.05 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 413.14188 |
| Heavy Atoms | 29 |
| Complexity | 1004.561 |
Chemical Identifiers
| CAS Number | 539811-77-3 |
|---|---|
| SMILES | C1CCC2=NN=C(N2CC1)CN(C3=CC=C(C=C3)F)C(=O)NC4=CC(=CC=C4)Cl |
Product Overview
RefChem:358029 (CAS 539811-77-3), with molecular formula C21H21ClFN5O and molecular weight 413.14 g/mol. IUPAC: 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
Chemical Property Profile of RefChem:358029
Property Insights of RefChem:358029
The XLogP value of 5.0357 indicates that RefChem:358029 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.05 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:358029. Following Lipinski's Rule of Five, RefChem:358029 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 RefChem:358029?
The CAS number of RefChem:358029 is 539811-77-3.
What is the molecular formula of RefChem:358029?
The molecular formula of RefChem:358029 is C21H21ClFN5O.
What is the molecular weight of RefChem:358029?
The molecular weight of RefChem:358029 is 413.14 g/mol.
Where can I buy RefChem:358029?
You can request a quote for RefChem:358029 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:358029?
Yes, KEHONG BIO provides custom synthesis services for RefChem:358029 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.