RefChem:211668
TL;DR: RefChem:211668 (CAS 77869-65-9) is a chemical compound with molecular formula C20H31N3O8 and molecular weight 441.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[2-(3-butyl-1,3-diazinan-1-yl)ethyl]aniline;oxalic acid
Also Known As: 1(2H)-Pyrimidineethanamine, tetrahydro-3-butyl-N-phenyl-, ethanedioate, hydrate (1:2:1), N-(2-(3-n-Butylhexahydropyrimidino)ethyl)aniline oxalate hydrate, Tetrahydro-3-butyl-N-phenyl-1(2H)-pyrimidineethanamine ethanedioate, hydrate (1:2:1), N-[2-(3-butyl-1,3-diazinan-1-yl)ethyl]aniline; oxalic acid, Oxalic acid--N-[2-(3-butyl-1,3-diazinan-1-yl)ethyl]aniline (2/1)
| Molecular Formula | C20H31N3O8 |
|---|---|
| Molecular Weight | 441.21 g/mol |
| LogP | 1.175 |
| Topological Polar Surface Area | 167.71 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 441.21112 |
| Heavy Atoms | 31 |
| Complexity | 636.2623 |
Chemical Identifiers
| CAS Number | 77869-65-9 |
|---|---|
| SMILES | CCCCN1CCCN(C1)CCNC2=CC=CC=C2.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O |
Product Overview
RefChem:211668 (CAS 77869-65-9), with molecular formula C20H31N3O8 and molecular weight 441.21 g/mol. IUPAC: N-[2-(3-butyl-1,3-diazinan-1-yl)ethyl]aniline;oxalic acid.
Chemical Property Profile of RefChem:211668
Property Insights of RefChem:211668
The XLogP value of 1.175 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:211668. The TPSA of 167.71 Ų indicates high polarity, suggesting RefChem:211668 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:211668 has 5 hydrogen bond donor(s) and 7 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:211668?
The CAS number of RefChem:211668 is 77869-65-9.
What is the molecular formula of RefChem:211668?
The molecular formula of RefChem:211668 is C20H31N3O8.
What is the molecular weight of RefChem:211668?
The molecular weight of RefChem:211668 is 441.21 g/mol.
Where can I buy RefChem:211668?
You can request a quote for RefChem:211668 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:211668?
Yes, KEHONG BIO provides custom synthesis services for RefChem:211668 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.