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Molecule
1,2-Cyclohexanediamine, (1S,2S)-, (2S,3S)-2,3-Dihydroxybutanedioate (1:1)
CAS: 67333-70-4 · C10H20N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67333-70-4
- Molecular Formula
- C10H20N2O6
- Molecular Mass
- 264.28 g/mol
Identifiers
CAS Registry Number
67333-70-4
SMILES
N[C@H]1CCCC[C@@H]1N.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChI Key
GDOTUTAQOJUZOF-SCDVTJNCSA-N
InChI
InChI=1S/C6H14N2.C4H6O6/c7-5-3-1-2-4-6(5)8;5-1(3(7)8)2(6)4(9)10/h5-6H,1-4,7-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6-;1-,2-/m00/s1
Names and Synonyms
- 1,2-Cyclohexanediamine, (1S,2S)-, (2S,3S)-2,3-Dihydroxybutanedioate (1:1) Synonym
- 1,2-Cyclohexanediamine, (1S,2S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) Synonym
- 1,2-Cyclohexanediamine, (1S-trans)-, [S-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) Synonym
- (1S,2S)-1,2-Diaminocyclohexane D-tartaric acid salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.28 g/mol | CAS Common Chemistry |
| 264.278 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.NC1CCCCC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2.C4H6O6/c7-5-3-1-2-4-6(5)8;5-1(3(7)8)2(6)4(9)10/h5-6H,1-4,7-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t5-,6-;1-,2-/m00/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDOTUTAQOJUZOF-SCDVTJNCSA-N | CAS Common Chemistry |
| Melting Point | 283-284 °C | CAS Common Chemistry |
| Name | 1,2-Cyclohexanediamine, (1S,2S)-, (2S,3S)-2,3-dihydroxybutanedioate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 167.1 Ų | RDKit |
| LogP | -1.907599999999996 | RDKit |
| -1.9076 | RDKit | |
| Molar Refractivity | 61.70400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 264.13213636 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 264.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H20N2O6.
