| CAS Number | 155512-52-0 |
| Catalog Number | AG00AP2S(AGN-PC-0WAHQ8) |
| Chemical Name | DIPPA (hydrochloride) |
| IUPAC Name | 2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide;hydrochloride |
| InChI | InChI=1S/C22H23Cl2N3OS.ClH/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29;/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3;1H/t21-;/m1./s1 |
| InChI Key | BNWYENYHNOESCX-ZMBIFBSDSA-N |
| MDL Number | MFCD03452915 |
| Molecular Formula | C22H24Cl3N3OS |
| Molecular Weight | 484.8695 |
| SMILES | C1(CC(N([C@@H](C2=CC=CC(N=C=S)=C2)CN2CCCC2)C)=O)=CC=C(Cl)C(Cl)=C1.Cl |
| Synonyms | DIPPA hydrochloride,
(S)-DIPPA hydrochloride,
155512-52-0,
2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S)-1-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]acetamide hydrochloride,
CTK8F2156,
BN0190,
AKOS024458653,
B6456,
SR-01000597863,
SR-01000597863-1,
2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S)-(3-isothiocyanatophenyl)-2-(1-pyrrolidinyl)ethyl]acetamide hydrochloride,
|
| Complexity | 595 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 483.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.864g/mol |
| Monoisotopic Mass | 483.071g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 68A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number