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Cyclobutanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
CAS: 98071-16-0 | C5H10ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98071-16-0
Molecular Formula:
C5H10ClNO2
Molecular Weight:
151.59299999999996 g/mol
Names and Synonyms:
Cyclobutanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
1-Aminocyclobutanecarboxylic acid hydrochloride
Cyclobutanecarboxylic acid, 1-amino-, hydrochloride (1:1)
Cyclobutanecarboxylic acid, 1-amino-, hydrochloride
Identifiers:
SMILES:
Cl.NC1(C(=O)O)CCC1
InChI:
InChI=1S/C5H9NO2.ClH/c6-5(4(7)8)2-1-3-5;/h1-3,6H2,(H,7,8);1H
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.59 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C(O)C1(N)CCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C5H9NO2.ClH/c6-5(4(7)8)2-1-3-5;/h1-3,6H2,(H,7,8);1H | Legacy Database | |
| cas-inchi-key | InChIKey=HBTVGNDTGRUBQO-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 260-265 °C | Legacy Database | |
| cas-name | Cyclobutanecarboxylic acid, 1-amino-, hydrochloride (1:1) | Legacy Database | |
| LogP | 0.3741999999999998 | RDKit | |
| Molecular | Molecular Weight | 151.59299999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.04000624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 35.653200000000005 | RDKit |
