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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 Weight:
142.158 g/mol
Names and Synonyms:
Ectoine
(4S)-2-Methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
(4S)-2-Methyl-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid
(S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
Pyrostatine B
Pyrostatin B
NSC 614616
RonaCare
Ectoin
Ectoine
(4S)-3,4,5,6-Tetrahydro-2-methyl-4-pyrimidinecarboxylic acid
4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (4S)-
4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, (S)-
4-Pyrimidinecarboxylic acid, 3,4,5,6-tetrahydro-2-methyl-, (4S)-
Identifiers:
SMILES:
CC1=NCC[C@@H](C(=O)O)N1
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.158 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.07422756 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.69 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.14869999999999983 | RDKit |
| molecular_mass | 142.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Ectoine None | Legacy Database |
| cas-canonical-smile | O=C(O)C1NC(=NCC1)C None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=WQXNXVUDBPYKBA-YFKPBYRVSA-N None | Legacy Database |
| cas-name | Ectoine None | Legacy Database |
| wikipedia-name | Ectoine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.15249999999999 | RDKit |
