Back to Search
Molecule
3,6-Bis(2-Hydroxyethyl)-2-Pyrazinepropanoic Acid
CAS: 96681-85-5 · C11H16N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96681-85-5
- Molecular Formula
- C11H16N2O4
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
96681-85-5
SMILES
O=C(O)CCc1nc(CCO)cnc1CCO
InChI Key
LOAQLPWVJYSQKH-UHFFFAOYSA-N
InChI
InChI=1S/C11H16N2O4/c14-5-3-8-7-12-9(4-6-15)10(13-8)1-2-11(16)17/h7,14-15H,1-6H2,(H,16,17)
Names and Synonyms
- 3,6-Bis(2-Hydroxyethyl)-2-Pyrazinepropanoic Acid Systematic Name
- 2-Pyrazinepropanoic acid, 3,6-bis(2-hydroxyethyl)- Synonym
- Pyrazinepropanoic acid, 3,6-bis(2-hydroxyethyl)- Synonym
- 3,6-Bis(2-hydroxyethyl)-2-pyrazinepropanoic acid Synonym
- 3-(2-Carboxyethyl)-2,5-bis(2-hydroxyethyl)pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.259 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=NC(=CN=C1CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O4/c14-5-3-8-7-12-9(4-6-15)10(13-8)1-2-11(16)17/h7,14-15H,1-6H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=LOAQLPWVJYSQKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6-Bis(2-hydroxyethyl)-2-pyrazinepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.54 Ų | RDKit |
| 102.48 Ų | chempirical lib | |
| LogP | -0.43660000000000004 | RDKit |
| -0.4366 | RDKit | |
| Molar Refractivity | 59.56840000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 240.111006992 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
Convert
Quick conversion
MW = 240.26 g/mol. Edit any field — others recompute live.
