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Molecule
Methyl (Αr)-Α-Amino-4-Hydroxybenzeneacetate
CAS: 37763-23-8 · C9H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37763-23-8
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
37763-23-8
SMILES
COC(=O)[C@H](N)c1ccc(O)cc1
InChI Key
SZBDOFWNZVHVGR-MRVPVSSYSA-N
InChI
InChI=1S/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3/t8-/m1/s1
Names and Synonyms
- Methyl (Αr)-Α-Amino-4-Hydroxybenzeneacetate Synonym
- Benzeneacetic acid, α-amino-4-hydroxy-, methyl ester, (αR)- Synonym
- Benzeneacetic acid, α-amino-4-hydroxy-, methyl ester, (R)- Synonym
- Methyl (αR)-α-amino-4-hydroxybenzeneacetate Synonym
- Methyl D-(-)-α-amino-α-(4-hydroxyphenyl)acetate Synonym
- D-(4-Hydroxyphenyl)glycine methyl ester Synonym
- (R)-Methyl (4-hydroxyphenyl)glycinate Synonym
- D-p-Hydroxyphenylglycine methyl ester Synonym
- Methyl (R)-2-amino-2-(4-hydroxyphenyl)acetate Synonym
- (R)-Methyl 2-amino-2-(4-hydroxyphenyl)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.191 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(N)C1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZBDOFWNZVHVGR-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | Methyl (αR)-α-amino-4-hydroxybenzeneacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.565 | RDKit |
| Molar Refractivity | 47.05120000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 181.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
External Resources
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MW = 181.19 g/mol. Edit any field — others recompute live.
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