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Molecule
Cyclobutanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1)
CAS: 98071-16-0 · C5H10ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98071-16-0
- Molecular Formula
- C5H10ClNO2
- Molecular Mass
- 151.59 g/mol
Identifiers
CAS Registry Number
98071-16-0
SMILES
Cl.NC1(C(=O)O)CCC1
InChI Key
HBTVGNDTGRUBQO-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NO2.ClH/c6-5(4(7)8)2-1-3-5;/h1-3,6H2,(H,7,8);1H
Names and Synonyms
- Cyclobutanecarboxylic Acid, 1-Amino-, Hydrochloride (1:1) Systematic Name
- Cyclobutanecarboxylic acid, 1-amino-, hydrochloride Synonym
- Cyclobutanecarboxylic acid, 1-amino-, hydrochloride (1:1) Synonym
- 1-Aminocyclobutanecarboxylic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.59 g/mol | CAS Common Chemistry |
| 151.59299999999996 g/mol | RDKit | |
| 151.593 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1(N)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NO2.ClH/c6-5(4(7)8)2-1-3-5;/h1-3,6H2,(H,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=HBTVGNDTGRUBQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-265 °C | CAS Common Chemistry |
| Name | Cyclobutanecarboxylic acid, 1-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| 63.32 Ų | RDKit | |
| LogP | 0.3741999999999998 | RDKit |
| 0.3742 | RDKit | |
| Molar Refractivity | 35.653200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 151.04000624 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 = 151.59 g/mol. Edit any field — others recompute live.
