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Molecule
3-Amino-2-Naphthoic Acid
CAS: 5959-52-4 · C11H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5959-52-4
- Molecular Formula
- C11H9NO2
- Molecular Mass
- 187.20 g/mol
Identifiers
CAS Registry Number
5959-52-4
SMILES
Nc1cc2ccccc2cc1C(=O)O
InChI Key
XFXOLBNQYFRSLQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)
Names and Synonyms
- 3-Amino-2-Naphthoic Acid Synonym
- 2-Naphthalenecarboxylic acid, 3-amino- Synonym
- 2-Naphthoic acid, 3-amino- Synonym
- 3-Amino-2-naphthalenecarboxylic acid Synonym
- 3-Amino-2-naphthoic acid Synonym
- 2-Amino-3-naphthoic acid Synonym
- 2-Amino-3-carboxynaphthalene Synonym
- β-Naphthylamine-3-carboxylic acid Synonym
- 2-Aminonaphthalene-3-carboxylic acid Synonym
- NSC 37061 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.20 g/mol | CAS Common Chemistry |
| 187.19799999999998 g/mol | RDKit | |
| 187.198 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XFXOLBNQYFRSLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216.5 °C | CAS Common Chemistry |
| Name | 3-Amino-2-naphthoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.1202 | RDKit |
| Molar Refractivity | 55.31970000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.063328528 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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| 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 = 187.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9NO2.
