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Molecule
3-Amino-3-(3-Methoxyphenyl)Propionic Acid
CAS: 68208-19-5 · C10H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68208-19-5
- Molecular Formula
- C10H13NO3
- Molecular Mass
- 195.22 g/mol
Identifiers
CAS Registry Number
68208-19-5
SMILES
COc1cccc(C(N)CC(=O)O)c1
InChI Key
FGMPGCPZEOXEES-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO3/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
Names and Synonyms
- 3-Amino-3-(3-Methoxyphenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, β-amino-3-methoxy- Synonym
- Hydrocinnamic acid, β-amino-m-methoxy- Synonym
- β-Amino-3-methoxybenzenepropanoic acid Synonym
- 3-Amino-3-(3-methoxyphenyl)propionic acid Synonym
- β-Amino-m-methoxyhydrocinnamic acid Synonym
- 3-Azaniumyl-3-(3-methoxyphenyl)propanoate Synonym
- 3-Amino-3-(3-methoxyphenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.22 g/mol | CAS Common Chemistry |
| 195.218 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3/c1-14-8-4-2-3-7(5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FGMPGCPZEOXEES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C (decomp) | CAS Common Chemistry |
| Name | 3-Amino-3-(3-methoxyphenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 1.1697 | RDKit |
| Molar Refractivity | 52.17520000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 195.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 195.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO3.
