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Molecule
Bicine
CAS: 150-25-4 · C6H13NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 150-25-4
- Molecular Formula
- C6H13NO4
- Molecular Mass
- 163.17 g/mol
Identifiers
CAS Registry Number
150-25-4
SMILES
O=C(O)CN(CCO)CCO
InChI Key
FSVCELGFZIQNCK-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
Names and Synonyms
- Bicine Common Name
- Glycine, N,N-bis(2-hydroxyethyl)- Synonym
- N,N-Bis(2-hydroxyethyl)glycine Synonym
- DHEG Synonym
- Diethanol glycine Synonym
- Diethylolglycine Synonym
- N,N-Di(2-hydroxyethyl)glycine Synonym
- Fe-3-Specific Synonym
- Bicine Synonym
- Dihydroxyethylglycine Synonym
- N,N-Bis(β-hydroxyethyl)glycine Synonym
- N,N-Dihydroxyethylglycine Synonym
- N,N-Bis(hydroxyethyl)glycine Synonym
- Bis(2-Hydroxyethyl)glycine Synonym
- N,N-Bis(2-hydroxyethyl)aminoacetic acid Synonym
- (Bis(2-hydroxyethyl)amino)acetic acid Synonym
- NSC 7342 Synonym
- NSC 7512 Synonym
- Chelest GA Synonym
- Bicin Synonym
- 2-[Bis(2-hydroxyethyl)azaniumyl]acetate Synonym
- 2-[Bis(2-hydroxyethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.17 g/mol | CAS Common Chemistry |
| 163.17299999999997 g/mol | RDKit | |
| 163.173 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bicine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CN(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FSVCELGFZIQNCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C (decomp) | CAS Common Chemistry |
| Name | Bicine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.0 Ų | RDKit |
| 80.77 Ų | chempirical lib | |
| LogP | -1.6423999999999994 | RDKit |
| -1.6424 | RDKit | |
| Molar Refractivity | 38.247400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 163.084457896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 163.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13NO4.
