Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)
TL;DR: Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) (CAS 28614-78-0) is a chemical compound with molecular formula C9H13N3O4S2 and molecular weight 291.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[1-(dimethylamino)-3-thiocyanatopropan-2-yl] thiocyanate;oxalic acid
Also Known As: ((Dimethylamino)methyl)ethylene thiocyanate oxalate, N,N-dimethyl-2,3-dithiocyanato-propan-1-amine; oxalic acid, Thiocyanic acid, ((dimethylamino)methyl)ethylene ester, oxalate (1:1), N,N-dimethyl-2,3-dithiocyanato-propan-1-amine,oxalicacid, Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)
| Molecular Formula | C9H13N3O4S2 |
|---|---|
| Molecular Weight | 291.03 g/mol |
| LogP | 0.50076 |
| Topological Polar Surface Area | 176.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 291.03476 |
| Heavy Atoms | 18 |
| Complexity | 281.0 |
Chemical Identifiers
| CAS Number | 28614-78-0 |
|---|---|
| SMILES | CN(C)CC(CSC#N)SC#N.C(=O)(C(=O)O)O |
| InChIKey | CYAKMQRSWACHIJ-UHFFFAOYSA-N |
Product Overview
Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) (CAS 28614-78-0), with molecular formula C9H13N3O4S2 and molecular weight 291.03 g/mol. IUPAC: [1-(dimethylamino)-3-thiocyanatopropan-2-yl] thiocyanate;oxalic acid.
Chemical Property Profile of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)
Property Insights of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)
The XLogP value of 0.50076 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1). The TPSA of 176.0 Ų indicates high polarity, suggesting Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) has 2 hydrogen bond donor(s) and 9 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 Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)?
The CAS number of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) is 28614-78-0.
What is the molecular formula of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)?
The molecular formula of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) is C9H13N3O4S2.
What is the molecular weight of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)?
The molecular weight of Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) is 291.03 g/mol.
Where can I buy Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)?
You can request a quote for Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1)?
Yes, KEHONG BIO provides custom synthesis services for Oxalic acid--3-(dimethylamino)propane-1,2-diyl bis(thiocyanate) (1/1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.