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Molecule
Benzeneacetic Acid, 4-Hydroxy-Α-[(3-Methoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Potassium Salt (1:1), (Αr)-
CAS: 69416-61-1 · C13H15KNO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69416-61-1
- Molecular Formula
- C13H15KNO5
- Molecular Mass
- 304.36 g/mol
Identifiers
CAS Registry Number
69416-61-1
SMILES
COC(=O)C=C(C)N[C@@H](C(=O)O)c1ccc(O)cc1.[K]
InChI Key
RUDNTXNLNGLWFQ-UTONKHPSSA-N
InChI
InChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/t12-;/m1./s1
Names and Synonyms
- Benzeneacetic Acid, 4-Hydroxy-Α-[(3-Methoxy-1-Methyl-3-Oxo-1-Propen-1-Yl)Amino]-, Potassium Salt (1:1), (Αr)- Systematic Name
- Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, potassium salt (1:1), (αR)- Synonym
- Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (R)- Synonym
- Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propenyl)amino]-, monopotassium salt, (αR)- Synonym
- Potassium N-(1-methoxycarbonyl-1-propen-2-yl)-α-amino-p-hydroxyphenylacetate Synonym
- Dane salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.36 g/mol | CAS Common Chemistry |
| 304.363 g/mol | RDKit | |
| 305.371 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(OC)C=C(NC(C(=O)O)C1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO5.K/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9;/h3-7,12,14-15H,1-2H3,(H,17,18);/t12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RUDNTXNLNGLWFQ-UTONKHPSSA-N | CAS Common Chemistry |
| Name | Benzeneacetic acid, 4-hydroxy-α-[(3-methoxy-1-methyl-3-oxo-1-propen-1-yl)amino]-, potassium salt (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.86 Ų | RDKit |
| LogP | 0.8034999999999997 | RDKit |
| 0.8035 | RDKit | |
| Molar Refractivity | 73.14630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 304.05872926 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 |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 304.36 g/mol. Edit any field — others recompute live.
