Back to Search
N-Formylalanine
CAS: 10512-86-4 | C4H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10512-86-4
Molecular Formula:
C4H7NO3
Molecular Mass:
117.10 g/mol
Names and Synonyms:
N-Formylalanine
L-Alanine, N-formyl-
Alanine, N-formyl-, L-
N-Formyl-L-alanine
N-Formylalanine
L-N-Formylalanine
(2S)-2-Formamidopropanoic acid
Identifiers:
SMILES:
C[C@H](N=CO)C(=O)O
InChI:
InChI=1S/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/t3-/m0/s1
Key Properties
Boiling Point
83-86 °C @ Press: 29 Torr
CAS Common Chemistry
Melting Point
147-148 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.10 g/mol | CAS Common Chemistry |
| 117.10399999999998 g/mol | RDKit | |
| 117.042593084 g/mol | RDKit | |
| Boiling Point | 83-86 °C @ Press: 29 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CNC(C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRBATDDRZARFDZ-VKHMYHEASA-N | CAS Common Chemistry |
| Melting Point | 147-148 °C | CAS Common Chemistry |
| Name | N-Formylalanine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.04579999999999995 | RDKit |
| Molar Refractivity | 28.21859999999999 | RDKit |
