RefChem:1080329
TL;DR: RefChem:1080329 (CAS 95335-88-9) is a chemical compound with molecular formula C12H17N5O5 and molecular weight 311.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (3E)-3-[(E)-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinylidene]butanoate
Also Known As: Butanoic acid, 3-((tetrahydro-1,3-dimethyl-2,6-dioxo-5-nitroso-4(1H)-pyrimidinylidene)hydrazono)-, ethyl ester, BUTANOIC ACID, 3-((TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-5-NITROSO-4(1H)-PYRIMIDINYL, RefChem:1080329
| Molecular Formula | C12H17N5O5 |
|---|---|
| Molecular Weight | 311.12 g/mol |
| LogP | 0.3728 |
| Topological Polar Surface Area | 121.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 311.12296 |
| Heavy Atoms | 22 |
| Complexity | 556.1102 |
Chemical Identifiers
| CAS Number | 95335-88-9 |
|---|---|
| SMILES | CCOC(=O)C/C(=N/N=C/1\C(C(=O)N(C(=O)N1C)C)N=O)/C |
Product Overview
RefChem:1080329 (CAS 95335-88-9), with molecular formula C12H17N5O5 and molecular weight 311.12 g/mol. IUPAC: ethyl (3E)-3-[(E)-(1,3-dimethyl-5-nitroso-2,6-dioxo-1,3-diazinan-4-ylidene)hydrazinylidene]butanoate.
Chemical Property Profile of RefChem:1080329
Property Insights of RefChem:1080329
The XLogP value of 0.3728 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1080329. The TPSA of 121.07 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1080329. Following Lipinski's Rule of Five, RefChem:1080329 has 0 hydrogen bond donor(s) and 8 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 RefChem:1080329?
The CAS number of RefChem:1080329 is 95335-88-9.
What is the molecular formula of RefChem:1080329?
The molecular formula of RefChem:1080329 is C12H17N5O5.
What is the molecular weight of RefChem:1080329?
The molecular weight of RefChem:1080329 is 311.12 g/mol.
Where can I buy RefChem:1080329?
You can request a quote for RefChem:1080329 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1080329?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1080329 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.