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Molecule
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
Identifiers
CAS Registry Number
74494-52-3
SMILES
O=C(O)CC1CCCNC1
InChI Key
WKXRHAACRPUBIC-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2/c9-7(10)4-6-2-1-3-8-5-6/h6,8H,1-5H2,(H,9,10)
Names and Synonyms
- 3-Piperidineacetic Acid Systematic Name
- 3-Piperidineacetic acid Synonym
- NSC 138735 Synonym
- (Piperidin-3-yl)acetic acid Synonym
- 2-(Piperidin-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.186 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 |
| 0.4607 | RDKit | |
| Molar Refractivity | 37.8465 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 143.094628656 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 = 143.19 g/mol. Edit any field — others recompute live.
Related
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