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Dopamine
CAS: 51-61-6 | C8H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51-61-6
Molecular Formula:
C8H11NO2
Molecular Mass:
153.18 g/mol
Names and Synonyms:
Dopamine
1,2-Benzenediol, 4-(2-aminoethyl)-
Pyrocatechol, 4-(2-aminoethyl)-
4-(2-Aminoethyl)-1,2-benzenediol
4-(2-Aminoethyl)pyrocatechol
DA
3,4-Dihydroxyphenethylamine
3,4-Dihydroxyphenylethylamine
Dopamine
3-Hydroxytyramine
Oxytyramine
2-(3,4-Dihydroxyphenyl)ethylamine
α-(3,4-Dihydroxyphenyl)-β-aminoethane
Dopamin
Hydroxytyramin
4-(2-Aminoethyl)catechol
Dophamine
NSC 173182
2-(3,4-Dihydroxyphenyl)-1-ethanamine
Duobaan
Identifiers:
SMILES:
NCCc1ccc(O)c(O)c1
InChI:
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
Key Properties
Boiling Point
227 °C
CAS Common Chemistry
Melting Point
128 °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 | 153.18 g/mol | CAS Common Chemistry |
| 153.18099999999998 g/mol | RDKit | |
| 153.078978592 g/mol | RDKit | |
| Boiling Point | 227 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128 °C | CAS Common Chemistry |
| Name | Dopamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 0.5989999999999998 | RDKit |
| Molar Refractivity | 42.53000000000002 | RDKit |
