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Molecule
2-Aminopimelic Acid
CAS: 627-76-9 · C7H13NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 627-76-9
- Molecular Formula
- C7H13NO4
- Molecular Mass
- 175.18 g/mol
Identifiers
CAS Registry Number
627-76-9
SMILES
NC(CCCCC(=O)O)C(=O)O
InChI Key
JUQLUIFNNFIIKC-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Aminopimelic Acid Synonym
- Heptanedioic acid, 2-amino- Synonym
- Heptanedioic acid, 2-amino-, DL- Synonym
- Heptanedioic acid, 2-amino-, (±)- Synonym
- 2-Aminoheptanedioic acid Synonym
- DL-α-Aminopimelic acid Synonym
- DL-2-Aminopimelic acid Synonym
- (±)-2-Aminoheptanedioic acid Synonym
- α-Aminopimelic acid Synonym
- 2-Aminopimelic acid Synonym
- DL-2-Aminoheptanedioic acid Synonym
- NSC 402480 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.18 g/mol | CAS Common Chemistry |
| 175.184 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 |
| 100.62 Ų | RDKit | |
| LogP | 0.04329999999999956 | RDKit |
| 0.0433 | RDKit | |
| Molar Refractivity | 41.715 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 175.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 175.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO4.
