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2-Amino-6-Benzothiazolecarboxylic Acid
CAS: 93-85-6 | C8H6N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93-85-6
Molecular Formula:
C8H6N2O2S
Molecular Mass:
194.22 g/mol
Names and Synonyms:
2-Amino-6-Benzothiazolecarboxylic Acid
6-Benzothiazolecarboxylic acid, 2-amino-
2-Amino-6-benzothiazolecarboxylic acid
2-Amino-6-carboxybenzothiazole
NSC 39119
2-Amino-1,3-benzothiazole-6-carboxylic acid
2-Aminobenzo[d]thiazole-6-carboxylic acid
Identifiers:
SMILES:
N=c1[nH]c2ccc(C(=O)O)cc2s1
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)
Key Properties
Melting Point
265 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.22 g/mol | CAS Common Chemistry |
| 194.215 g/mol | RDKit | |
| 194.014998432 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.989700000000006 | RDKit |
