| CAS Number | 1802013-08-6 |
| Catalog Number | AG01E3D3 |
| Chemical Name | 7-Chloro-1,5-dihydro-5-[2-(1-methylethyl)phenyl]-4,1-benzothiazepin-2(3H)-one |
| IUPAC Name | 7-chloro-5-(2-propan-2-ylphenyl)-1,5-dihydro-4,1-benzothiazepin-2-one |
| InChI | InChI=1S/C18H18ClNOS/c1-11(2)13-5-3-4-6-14(13)18-15-9-12(19)7-8-16(15)20-17(21)10-22-18/h3-9,11,18H,10H2,1-2H3,(H,20,21) |
| InChI Key | RDMUJSJZBYAAEF-UHFFFAOYSA-N |
| MDL Number | MFCD30720887 |
| Molecular Formula | C18H18ClNOS |
| Molecular Weight | 331.8596 |
| SMILES | ClC=1C=CC2=C(C(SCC(N2)=O)C2=C(C=CC=C2)C(C)C)C1 |
| Synonyms | 1802013-08-6,
7-Chloro-1,5-dihydro-5-[2-(1-methylethyl)phenyl]-4,1-benzothiazepin-2(3H)-one,
ITH 12575,
AKOS030211000,
ITH12575, >=98% (HPLC),
RDMUJSJZBYAAEF-UHFFFAOYSA-N,
|
| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 331.08g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 331.858g/mol |
| Monoisotopic Mass | 331.08g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
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Certificate of Analysis
Lot Number