| CAS Number | 893725-55-8 |
| Catalog Number | AG01A0O7 |
| Chemical Name | 2-{[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid |
| IUPAC Name | 2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylacetic acid |
| InChI | InChI=1S/C16H19N3O2S/c1-11-6-8-19(9-7-11)15-16(22-10-14(20)21)18-13-5-3-2-4-12(13)17-15/h2-5,11H,6-10H2,1H3,(H,20,21) |
| InChI Key | JDHJHDZBQJRJJX-UHFFFAOYSA-N |
| MDL Number | MFCD07364253 |
| Molecular Formula | C16H19N3O2S |
| Molecular Weight | 317.4060 |
| SMILES | CC1CCN(C2=C(SCC(O)=O)N=C3C(C=CC=C3)=N2)CC1 |
| Synonyms | 2-{[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid,
893725-55-8,
SBB040545,
ZINC36724644,
AKOS000268790,
MCULE-6051267016,
NE52948,
2-[3-(4-methylpiperidyl)quinoxalin-2-ylthio]acetic acid,
Z1431321774,
[3-(4-Methylpiperidin-1-yl)quinoxalin-2-ylsulfanyl]acetic acid,
|
| Complexity | 388 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.12g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 317.407g/mol |
| Monoisotopic Mass | 317.12g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 91.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number