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3-Piperidineacetic Acid
CAS: 74494-52-3 | C7H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74494-52-3
Molecular Formula:
C7H13NO2
Molecular Mass:
143.19 g/mol
Names and Synonyms:
3-Piperidineacetic Acid
3-Piperidineacetic acid
NSC 138735
(Piperidin-3-yl)acetic acid
2-(Piperidin-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)CC1CCCNC1
InChI:
InChI=1S/C7H13NO2/c9-7(10)4-6-2-1-3-8-5-6/h6,8H,1-5H2,(H,9,10)
Key Properties
Melting Point
276-278 °C
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 | 143.19 g/mol | CAS Common Chemistry |
| 143.186 g/mol | RDKit | |
| 143.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1CNCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO2/c9-7(10)4-6-2-1-3-8-5-6/h6,8H,1-5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WKXRHAACRPUBIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-278 °C | CAS Common Chemistry |
| Name | 3-Piperidineacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 0.46069999999999994 | RDKit |
| Molar Refractivity | 37.8465 | RDKit |
