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2-Aminopimelic Acid
CAS: 627-76-9 | C7H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-76-9
Molecular Formula:
C7H13NO4
Molecular Mass:
175.18 g/mol
Names and Synonyms:
2-Aminopimelic Acid
Heptanedioic acid, 2-amino-
Heptanedioic acid, 2-amino-, DL-
Heptanedioic acid, 2-amino-, (±)-
2-Aminoheptanedioic acid
DL-α-Aminopimelic acid
DL-2-Aminopimelic acid
(±)-2-Aminoheptanedioic acid
α-Aminopimelic acid
2-Aminopimelic acid
DL-2-Aminoheptanedioic acid
NSC 402480
Identifiers:
SMILES:
NC(CCCCC(=O)O)C(=O)O
InChI:
InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)
Key Properties
Melting Point
215-216 °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 | 175.18 g/mol | CAS Common Chemistry |
| 175.184 g/mol | RDKit | |
| 175.084457896 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JUQLUIFNNFIIKC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-216 °C | CAS Common Chemistry |
| Name | 2-Aminopimelic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.62000000000002 Ų | RDKit |
| LogP | 0.04329999999999956 | RDKit |
| Molar Refractivity | 41.715 | RDKit |
