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Molecule
Oxfenicine
CAS: 32462-30-9 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32462-30-9
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
32462-30-9
SMILES
N[C@H](C(=O)O)c1ccc(O)cc1
InChI Key
LJCWONGJFPCTTL-ZETCQYMHSA-N
InChI
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1
Names and Synonyms
- Oxfenicine Common Name
- Benzeneacetic acid, α-amino-4-hydroxy-, (αS)- Synonym
- Benzeneacetic acid, α-amino-4-hydroxy-, (S)- Synonym
- Glycine, 2-(p-hydroxyphenyl)-, L- Synonym
- (αS)-α-Amino-4-hydroxybenzeneacetic acid Synonym
- L-(+)-2-(4-Hydroxyphenyl)glycine Synonym
- L-(p-Hydroxyphenyl)glycine Synonym
- L-(+)-(p-Hydroxyphenyl)glycine Synonym
- L-α-Amino-p-hydroxyphenylacetic acid Synonym
- p-Hydroxy-L-phenylglycine Synonym
- Oxfenicine Synonym
- UK 25842 Synonym
- L-(4-Hydroxyphenyl)glycine Synonym
- L-2-(p-Hydroxyphenyl)glycine Synonym
- (S)-(4-Hydroxyphenyl)glycine Synonym
- L-(+)-4-Hydroxyphenylglycine Synonym
- (S)-2-(4-Hydroxyphenyl)glycine Synonym
- (S)-2-Amino-2-(4-hydroxyphenyl)acetic acid Synonym
- (2S)-2-Amino-2-(4-hydroxyphenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJCWONGJFPCTTL-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | Oxfenicine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| 83.55 Ų | RDKit | |
| LogP | 0.4766 | RDKit |
| 0.52 | chempirical lib | |
| Molar Refractivity | 42.671000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
