NE-2001 free base
TL;DR: NE-2001 free base (CAS 508195-49-1) is a chemical compound with molecular formula C30H27N3O4 and molecular weight 493.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[4-[(4-methylphenyl)methoxycarbonyl]phenyl]phenyl] 4-[(diaminomethylideneamino)methyl]benzoate
Also Known As: NE-2001 free base, J2.027.063B, (1,1'-Biphenyl)-4-carboxylic acid, 4'-((4-(((aminoiminomethyl)amino)methyl)benzoyl)oxy)-, (4-methylphenyl)methyl ester, (4-Methylphenyl)methyl 4'-(4-(((diaminomethylidene)amino)methyl)benzoyloxy)-(1,1'-biphenyl)-4-carboxylate, (4-methylphenyl)methyl 4-[4-[4-[(diaminomethylideneamino)methyl]benzoyl]oxyphenyl]benzoate
| Molecular Formula | C30H27N3O4 |
|---|---|
| Molecular Weight | 493.20 g/mol |
| LogP | 5.01162 |
| Topological Polar Surface Area | 117.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 493.20016 |
| Heavy Atoms | 37 |
| Complexity | 1389.6688 |
Chemical Identifiers
| CAS Number | 508195-49-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)CN=C(N)N |
Product Overview
NE-2001 free base (CAS 508195-49-1), with molecular formula C30H27N3O4 and molecular weight 493.20 g/mol. IUPAC: [4-[4-[(4-methylphenyl)methoxycarbonyl]phenyl]phenyl] 4-[(diaminomethylideneamino)methyl]benzoate.
Chemical Property Profile of NE-2001 free base
Property Insights of NE-2001 free base
The XLogP value of 5.01162 indicates that NE-2001 free base is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NE-2001 free base. Following Lipinski's Rule of Five, NE-2001 free base has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NE-2001 free base?
The CAS number of NE-2001 free base is 508195-49-1.
What is the molecular formula of NE-2001 free base?
The molecular formula of NE-2001 free base is C30H27N3O4.
What is the molecular weight of NE-2001 free base?
The molecular weight of NE-2001 free base is 493.20 g/mol.
Where can I buy NE-2001 free base?
You can request a quote for NE-2001 free base directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NE-2001 free base?
Yes, KEHONG BIO provides custom synthesis services for NE-2001 free base and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.