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Molecule
Formylglycine
CAS: 2491-15-8 · C3H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2491-15-8
- Molecular Formula
- C3H5NO3
- Molecular Mass
- 103.08 g/mol
Identifiers
CAS Registry Number
2491-15-8
SMILES
O=C(O)CN=CO
InChI Key
UGJBHEZMOKVTIM-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)
Names and Synonyms
- Formylglycine Synonym
- Glycine, N-formyl- Synonym
- N-Formylglycine Synonym
- Formylglycine Synonym
- (Formylamino)acetic acid Synonym
- NSC 15826 Synonym
- 2-Formamidoacetic acid Synonym
- 2-[(Hydroxymethylidene)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.08 g/mol | CAS Common Chemistry |
| 103.07699999999998 g/mol | RDKit | |
| 103.077 g/mol | RDKit | |
| Canonical SMILES | O=CNCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UGJBHEZMOKVTIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | Formylglycine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | -0.34270000000000006 | RDKit |
| -0.3427 | RDKit | |
| Molar Refractivity | 23.623599999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 103.02694302 g/mol | RDKit |
| Boiling Point | 94 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 103.08 g/mol. Edit any field — others recompute live.
