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1-Aminocyclobutanecarboxylic Acid
CAS: 22264-50-2 | C5H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22264-50-2
Molecular Formula:
C5H9NO2
Molecular Mass:
115.13 g/mol
Names and Synonyms:
1-Aminocyclobutanecarboxylic Acid
Cyclobutanecarboxylic acid, 1-amino-
1-Aminocyclobutanecarboxylic acid
1-Aminocyclobutane-1-carboxylic acid
NSC 403362
NSC 403363
Identifiers:
SMILES:
NC1(C(=O)O)CCC1
InChI:
InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8)
Key Properties
Melting Point
290 °C (decomp) @ Solvent: Water, Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.13 g/mol | CAS Common Chemistry |
| 115.132 g/mol | RDKit | |
| 115.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(N)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=FVTVMQPGKVHSEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290 °C (decomp) @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 1-Aminocyclobutanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | -0.04760000000000053 | RDKit |
| Molar Refractivity | 28.405199999999994 | RDKit |
