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Molecule
Mimosine
CAS: 500-44-7 · C8H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 500-44-7
- Molecular Formula
- C8H10N2O4
- Molecular Mass
- 198.18 g/mol
Identifiers
CAS Registry Number
500-44-7
SMILES
N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChI Key
WZNJWVWKTVETCG-YFKPBYRVSA-N
InChI
InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
Names and Synonyms
- Mimosine Common Name
- 1(4H)-Pyridinepropanoic acid, α-amino-3-hydroxy-4-oxo-, (αS)- Synonym
- 1(4H)-Pyridinepropanoic acid, α-amino-3-hydroxy-4-oxo-, (S)- Synonym
- (αS)-α-Amino-3-hydroxy-4-oxo-1(4H)-pyridinepropanoic acid Synonym
- Leucaenine Synonym
- Leucaenol Synonym
- Leucenol Synonym
- Leucenine Synonym
- L-Mimosine Synonym
- Mimosin Synonym
- NSC 69188 Synonym
- Mimosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.17799999999997 g/mol | RDKit | |
| 198.178 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mimosine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CN1C=CC(=O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WZNJWVWKTVETCG-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Mimosine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.55 Ų | RDKit |
| 112.62 Ų | chempirical lib | |
| LogP | -1.0342000000000002 | RDKit |
| -1.0342 | RDKit | |
| Molar Refractivity | 47.97800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 198.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 198.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4.
