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Molecule
5-Methoxy-2-Benzothiazolamine
CAS: 54346-87-1 · C8H8N2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54346-87-1
- Molecular Formula
- C8H8N2OS
- Molecular Mass
- 180.23 g/mol
Identifiers
CAS Registry Number
54346-87-1
SMILES
COc1ccc2sc(=N)[nH]c2c1
InChI Key
OMIHQJBWAPWLBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10)
Names and Synonyms
- 5-Methoxy-2-Benzothiazolamine Systematic Name
- 2-Benzothiazolamine, 5-methoxy- Synonym
- Benzothiazole, 2-amino-5-methoxy- Synonym
- 5-Methoxy-2-benzothiazolamine Synonym
- 2-Amino-5-methoxybenzothiazole Synonym
- (5-Methoxybenzothiazol-2-yl)amine Synonym
- 5-Methoxybenzo[d]thiazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.23 g/mol | CAS Common Chemistry |
| 180.23200000000003 g/mol | RDKit | |
| 180.232 g/mol | RDKit | |
| 182.118 g/mol | chempirical lib | |
| Canonical SMILES | N1=C(SC=2C=CC(OC)=CC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2OS/c1-11-5-2-3-7-6(4-5)10-8(9)12-7/h2-4H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OMIHQJBWAPWLBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-benzothiazolamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.87 Ų | RDKit |
| LogP | 1.7174699999999996 | RDKit |
| 1.7175 | RDKit | |
| Molar Refractivity | 48.582400000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 180.035733876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 180.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2OS.
