4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic Acid - CAS 790681-57-1
Catalog: |
BB066188 |
Product Name: |
4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic Acid |
CAS: |
790681-57-1 |
Synonyms: |
4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic acid; 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid; 1,5-Benzothiazepine-7-carboxylic acid, 2,3,4,5-tetrahydro-4-oxo- |
IUPAC Name: | 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid |
Description: | 4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-7-carboxylic Acid (cas# 790681-57-1) is a useful research chemical. |
Molecular Weight: | 223.24 |
Molecular Formula: | C10H9NO3S |
Canonical SMILES: | C1CSC2=C(C=C(C=C2)C(=O)O)NC1=O |
InChI: | InChI=1S/C10H9NO3S/c12-9-3-4-15-8-2-1-6(10(13)14)5-7(8)11-9/h1-2,5H,3-4H2,(H,11,12)(H,13,14) |
InChI Key: | LPFHJSPWVVGCID-UHFFFAOYSA-N |
Melting Point: | 258-260o C |
Solubility: | DMSO (Slightly), Methanol (Slightly, Heated) |
Appearance: | Pale Beige Solid |
Storage: | 4°C, Hygroscopic |
Complexity: | 282 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 223.03031432 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 223.03031432 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 91.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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