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(Αr)-Α-Amino-1,4-Cyclohexadiene-1-Acetic Acid
CAS: 26774-88-9 | C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26774-88-9
Molecular Formula:
C8H11NO2
Molecular Weight:
153.18099999999998 g/mol
Names and Synonyms:
(Αr)-Α-Amino-1,4-Cyclohexadiene-1-Acetic Acid
1,4-Cyclohexadiene-1-acetic acid, α-amino-, (αR)-
1,4-Cyclohexadiene-1-acetic acid, α-amino-, D-(-)-
1,4-Cyclohexadiene-1-acetic acid, α-amino-, (R)-
(αR)-α-Amino-1,4-cyclohexadiene-1-acetic acid
D-2-(1,4-Cyclohexadienyl)glycine
D-α-Amino-1,4-cyclohexadiene-1-acetic acid
D-1,4-Cyclohexadienylglycine
D-2,5-Dihydrophenylglycine
(R)-(-)-2-(2,5-DihydrophenyL)glycine
(2R)-2-Amino-2-(cyclohexa-1,4-dien-1-yl)acetic acid
(2R)-2-Azaniumyl-2-cyclohexa-1,4-dien-1-ylacetate
Identifiers:
SMILES:
N[C@@H](C(=O)O)C1=CCC=CC1
InChI:
InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(N)C1=CCC=CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H11NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=JBJJTCGQCRGNOL-SSDOTTSWSA-N | Legacy Database | |
| cas-name | (αR)-α-Amino-1,4-cyclohexadiene-1-acetic acid | Legacy Database | |
| LogP | 0.6746999999999996 | RDKit | |
| Molecular | Molecular Weight | 153.18099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.078978592 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| Molar | Molar Refractivity | 42.06820000000002 | RDKit |
