RefChem:901312
TL;DR: RefChem:901312 (CAS 71130-76-2) is a chemical compound with molecular formula C31H26N6O4 and molecular weight 546.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[3-(isocyanatomethyl)phenyl]-3-[2-[[4-[[3-(isocyanatomethyl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
Also Known As: Urea, N-(3-isocyanatomethylphenyl)-N'-[[[4-[[[(3-isocyanatomethylphenyl)amino]carbonyl]amino]phenyl]methyl]phenyl]-, 3-[[[[N-(3-ISOCYANATOMETHYLPHENYL)UREIDO]PHENYLENE]METHYL]PHENYLENEAMINOCARBAMOYL]BENZOYL ISOCYANATE, Urea, N-(3-isocyanatomethylphenyl)-N'-(((4-((((3-isocyanatomethylphenyl)amino)carbonyl)amino)phenyl)methyl)phenyl)-, 1-[3-(isocyanatomethyl)phenyl]-3-[2-[[4-[[3-(isocyanatomethyl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea, 3-((((N-(3-Isocyanatomethylphenyl)ureido)phenylene)methyl)phenyleneaminocarbamoyl)benzoyl isocyanate
| Molecular Formula | C31H26N6O4 |
|---|---|
| Molecular Weight | 546.20 g/mol |
| LogP | 6.4 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 10 |
| Exact Mass | 546.20154 |
| Heavy Atoms | 41 |
| Complexity | 941.0 |
Chemical Identifiers
| CAS Number | 71130-76-2 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3)CN=C=O)NC(=O)NC4=CC=CC(=C4)CN=C=O |
| InChIKey | XLFQDVBEZHKQDT-UHFFFAOYSA-N |
Product Overview
RefChem:901312 (CAS 71130-76-2), with molecular formula C31H26N6O4 and molecular weight 546.20 g/mol. IUPAC: 1-[3-(isocyanatomethyl)phenyl]-3-[2-[[4-[[3-(isocyanatomethyl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea.
Chemical Property Profile of RefChem:901312
Property Insights of RefChem:901312
The XLogP value of 6.4 indicates that RefChem:901312 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting RefChem:901312 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:901312 has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:901312?
The CAS number of RefChem:901312 is 71130-76-2.
What is the molecular formula of RefChem:901312?
The molecular formula of RefChem:901312 is C31H26N6O4.
What is the molecular weight of RefChem:901312?
The molecular weight of RefChem:901312 is 546.20 g/mol.
Where can I buy RefChem:901312?
You can request a quote for RefChem:901312 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:901312?
Yes, KEHONG BIO provides custom synthesis services for RefChem:901312 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.