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Molecule
3-Bromo-D-Phenylalanine
CAS: 99295-78-0 · C9H10BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99295-78-0
- Molecular Formula
- C9H10BrNO2
- Molecular Mass
- 244.09 g/mol
Identifiers
CAS Registry Number
99295-78-0
SMILES
N[C@H](Cc1cccc(Br)c1)C(=O)O
InChI Key
GDMOHOYNMWWBAU-MRVPVSSYSA-N
InChI
InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1
Names and Synonyms
- 3-Bromo-D-Phenylalanine Systematic Name
- D-Phenylalanine, 3-bromo- Synonym
- 3-Bromo-D-phenylalanine Synonym
- (R)-2-Amino-3-(3-bromophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.09 g/mol | CAS Common Chemistry |
| 244.08799999999997 g/mol | RDKit | |
| 244.088 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GDMOHOYNMWWBAU-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-D-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.4035000000000002 | RDKit |
| 1.4035 | RDKit | |
| Molar Refractivity | 53.457200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 242.98949066 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 244.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10BrNO2.
