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Molecule
Ectoine
CAS: 96702-03-3 · C6H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96702-03-3
- Molecular Formula
- C6H10N2O2
- Molecular Mass
- 142.16 g/mol
Identifiers
CAS Registry Number
96702-03-3
SMILES
CC1=NCC[C@@H](C(=O)O)N1
InChI Key
WQXNXVUDBPYKBA-YFKPBYRVSA-N
InChI
InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
Names and Synonyms
- Ectoine Common Name
- 4-Pyrimidinecarboxylic acid, 3,4,5,6-tetrahydro-2-methyl-, (4S)- Synonym
- 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (S)- Synonym
- 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)- Synonym
- (4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid Synonym
- Ectoine Synonym
- Ectoin Synonym
- RonaCare Synonym
- NSC 614616 Synonym
- Pyrostatin B Synonym
- Pyrostatine B Synonym
- (S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Synonym
- (4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid Synonym
- (4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.158 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ectoine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1NC(=NCC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | Ectoine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.69 Ų | RDKit |
| LogP | -0.14869999999999983 | RDKit |
| -0.1487 | RDKit | |
| Molar Refractivity | 37.15249999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 142.07422756 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 = 142.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O2.
