| CAS Number | 729590-69-6 |
| Catalog Number | AG00FGP4(AGN-PC-0U1QHS) |
| Chemical Name | 2-Bromo-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid ethyl ester |
| IUPAC Name | ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate |
| InChI | InChI=1S/C10H12BrNO2S/c1-2-14-9(13)6-4-3-5-7-8(6)12-10(11)15-7/h6H,2-5H2,1H3 |
| InChI Key | GVFHKLWRMWXOLM-UHFFFAOYSA-N |
| MDL Number | MFCD22565626 |
| Molecular Formula | C10H12BrNO2S |
| Molecular Weight | 290.1768 |
| SMILES | CCOC(C1C2=C(SC(=N2)Br)CCC1)=O |
| Synonyms | 729590-69-6,
Ethyl 2-bromo-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylate,
2-Bromo-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid ethyl ester,
SCHEMBL3929167,
DTXSID60726390,
AKOS022172410,
QC-8526,
AB0097296,
AX8259397,
Z-9488,
ethyl 2-bromo-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate,
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| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 288.977g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.175g/mol |
| Monoisotopic Mass | 288.977g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 67.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number