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Molecule
Diaminopimelic Acid
CAS: 583-93-7 · C7H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 583-93-7
- Molecular Formula
- C7H14N2O4
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
583-93-7
SMILES
NC(CCCC(N)C(=O)O)C(=O)O
InChI Key
GMKMEZVLHJARHF-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
Names and Synonyms
- Diaminopimelic Acid Common Name
- Heptanedioic acid, 2,6-diamino- Synonym
- 2,6-Diaminoheptanedioic acid Synonym
- α,ε-Diaminopimelic acid Synonym
- 2,6-Diaminopimelic acid Synonym
- α,α′-Diaminopimelic acid Synonym
- Diaminopimelic acid Synonym
- NSC 45225 Synonym
- 2,6-Bis(azaniumyl)heptanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.199 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diaminopimelic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GMKMEZVLHJARHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >305 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Diaminopimelic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -1.019499999999999 | RDKit |
| -1.0195 | RDKit | |
| Molar Refractivity | 45.073400000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 190.095356928 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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20
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 = 190.20 g/mol. Edit any field — others recompute live.
