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Molecule
7-Amino-4-Methylcoumarin
CAS: 26093-31-2 · C10H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26093-31-2
- Molecular Formula
- C10H9NO2
- Molecular Mass
- 175.19 g/mol
Identifiers
CAS Registry Number
26093-31-2
SMILES
Cc1cc(=O)oc2cc(N)ccc12
InChI Key
GLNDAGDHSLMOKX-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
Names and Synonyms
- 7-Amino-4-Methylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 7-amino-4-methyl- Synonym
- Coumarin, 7-amino-4-methyl- Synonym
- 7-Amino-4-methyl-2H-1-benzopyran-2-one Synonym
- 7-Amino-4-methylcoumarin Synonym
- 4-Methyl-7-aminocoumarin Synonym
- Coumarin 120 Synonym
- C 120 Synonym
- Coumarin 440 Synonym
- 7-Amino-4-methyl-2H-chromen-2-one Synonym
- NSC 45796 Synonym
- 7-AMC Synonym
- (4-Methyl-2-oxo-2H-chromen-7-yl)amine Synonym
- 1: PN: JP2013135660 PAGE: 3 claimed sequence Synonym
- 7-Amino-4-methyl-chromen-2-one Synonym
- 4-Methyl-2-oxo-2H-chromen-7-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.19 g/mol | CAS Common Chemistry |
| 175.18699999999998 g/mol | RDKit | |
| 175.187 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(N)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GLNDAGDHSLMOKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C | CAS Common Chemistry |
| Name | 7-Amino-4-methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.230000000000004 Ų | RDKit |
| 56.23 Ų | RDKit | |
| 52.32 Ų | chempirical lib | |
| LogP | 1.68362 | RDKit |
| 1.6836 | RDKit | |
| Molar Refractivity | 51.63340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 175.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 175.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO2.
