| CAS Number | 1113110-31-8 |
| Catalog Number | AG01BECY |
| Chemical Name | 1-(6-{[4-(Propan-2-yl)phenyl]sulfanyl}pyridazin-3-yl)piperidine-4-carboxylic acid |
| IUPAC Name | 1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid |
| InChI | InChI=1S/C19H23N3O2S/c1-13(2)14-3-5-16(6-4-14)25-18-8-7-17(20-21-18)22-11-9-15(10-12-22)19(23)24/h3-8,13,15H,9-12H2,1-2H3,(H,23,24) |
| InChI Key | CSNMHWWILQSZSL-UHFFFAOYSA-N |
| MDL Number | MFCD26962778 |
| Molecular Formula | C19H23N3O2S |
| Molecular Weight | 357.4698 |
| SMILES | CC(C1=CC=C(SC2=NN=C(N3CCC(C(O)=O)CC3)C=C2)C=C1)C |
| Synonyms | 1113110-31-8,
1-(6-{[4-(propan-2-yl)phenyl]sulfanyl}pyridazin-3-yl)piperidine-4-carboxylic acid,
1-{6-[(4-isopropylphenyl)thio]pyridazin-3-yl}piperidine-4-carboxylic acid,
HTS000416,
MFCD26962778,
ZINC33268133,
AKOS004914828,
BS-6452,
MCULE-7181152814,
KS-00003J18,
Z1889710357,
C19H23N3O2S,
|
| Complexity | 432 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 357.151g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 357.472g/mol |
| Monoisotopic Mass | 357.151g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number