| CAS Number | 152149-00-3 |
| Catalog Number | AG00ANYH(AGN-PC-0N8BBL) |
| Chemical Name | (2-Chloro-benzothiazol-6-yl)-acetic acid |
| IUPAC Name | 2-(2-chloro-1,3-benzothiazol-6-yl)acetic acid |
| InChI | InChI=1S/C9H6ClNO2S/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9/h1-3H,4H2,(H,12,13) |
| InChI Key | HBDVBZKFZBCJEW-UHFFFAOYSA-N |
| MDL Number | MFCD19687871 |
| Molecular Formula | C9H6ClNO2S |
| Molecular Weight | 227.6674 |
| SMILES | O=C(CC1=CC2=C(N=C(S2)Cl)C=C1)O |
| Synonyms | 152149-00-3,
(2-Chloro-benzothiazol-6-yl)-acetic acid,
2-(2-chlorobenzo[d]thiazol-6-yl)acetic acid,
6-Benzothiazoleacetic acid, 2-chloro-,
2-(2-chloro-1,3-benzothiazol-6-yl)acetic acid,
SCHEMBL3592563,
Z-8733,
CID10656917,
2-(2-chlorobenzothiazol-6-yl)acetic Acid,
|
| Complexity | 239 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.980777g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 227.67g/mol |
| Monoisotopic Mass | 226.980777g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 78.4Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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