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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 Weight:
115.132 g/mol
Names and Synonyms:
1-Aminocyclobutanecarboxylic Acid
NSC 403363
NSC 403362
1-Aminocyclobutane-1-carboxylic acid
1-Aminocyclobutanecarboxylic acid
Cyclobutanecarboxylic acid, 1-amino-
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1(N)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO2/c6-5(4(7)8)2-1-3-5/h1-3,6H2,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=FVTVMQPGKVHSEY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 290 °C (decomp) @ Solvent: Water, Ethanol None | Legacy Database |
| cas-name | 1-Aminocyclobutanecarboxylic acid None | Legacy Database |
| LogP | -0.04760000000000053 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.405199999999994 | RDKit |
