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2-Cyano-D-Phenylalanine
CAS: 263396-41-4 | C10H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
263396-41-4
Molecular Formula:
C10H10N2O2
Molecular Mass:
190.20 g/mol
Names and Synonyms:
2-Cyano-D-Phenylalanine
D-Phenylalanine, 2-cyano-
2-Cyano-D-phenylalanine
D-2-Cyanophenylalanine
(R)-2-Amino-3-(2-cyanophenyl)propionic acid
(2R)-2-Amino-3-(2-cyanophenyl)propanoic acid
Identifiers:
SMILES:
N#Cc1ccccc1C[C@@H](N)C(=O)O
InChI:
InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1
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 | 190.20 g/mol | CAS Common Chemistry |
| 190.20199999999997 g/mol | RDKit | |
| 190.07422756 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OCDHPLVCNWBKJN-SECBINFHSA-N | CAS Common Chemistry |
| Name | 2-Cyano-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.11 Ų | RDKit |
| LogP | 0.5126799999999998 | RDKit |
| Molar Refractivity | 50.47220000000001 | RDKit |
