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Molecule
2-Amino-6-Benzothiazolecarboxylic Acid
CAS: 93-85-6 · C8H6N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93-85-6
- Molecular Formula
- C8H6N2O2S
- Molecular Mass
- 194.22 g/mol
Identifiers
CAS Registry Number
93-85-6
SMILES
N=c1[nH]c2ccc(C(=O)O)cc2s1
InChI Key
ZEAKWWWXCZMODH-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)
Names and Synonyms
- 2-Amino-6-Benzothiazolecarboxylic Acid Synonym
- 6-Benzothiazolecarboxylic acid, 2-amino- Synonym
- 2-Amino-6-benzothiazolecarboxylic acid Synonym
- 2-Amino-6-carboxybenzothiazole Synonym
- NSC 39119 Synonym
- 2-Amino-1,3-benzothiazole-6-carboxylic acid Synonym
- 2-Aminobenzo[d]thiazole-6-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.22 g/mol | CAS Common Chemistry |
| 194.215 g/mol | RDKit | |
| 194.208 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEAKWWWXCZMODH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-6-benzothiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.94 Ų | RDKit |
| LogP | 1.40707 | RDKit |
| 1.4071 | RDKit | |
| Molar Refractivity | 48.989700000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.014998432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2S.
