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Molecule
Tricine
CAS: 5704-04-1 · C6H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5704-04-1
- Molecular Formula
- C6H13NO5
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
5704-04-1
SMILES
O=C(O)CNC(CO)(CO)CO
InChI Key
SEQKRHFRPICQDD-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)
Names and Synonyms
- Tricine Synonym
- Glycine, N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]- Synonym
- N-[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine Synonym
- Tricine Synonym
- N-[Tris(hydroxymethyl)methyl]glycine Synonym
- NSC 369995 Synonym
- 2-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17199999999997 g/mol | RDKit | |
| 179.172 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tricine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SEQKRHFRPICQDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | Tricine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.02000000000001 Ų | RDKit |
| 110.02 Ų | RDKit | |
| LogP | -2.623699999999999 | RDKit |
| -2.6237 | RDKit | |
| Molar Refractivity | 39.626900000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 179.079372516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 179.17 g/mol. Edit any field — others recompute live.
