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N-Acetylserotonin
CAS: 1210-83-9 | C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1210-83-9
Molecular Formula:
C12H14N2O2
Molecular Mass:
218.26 g/mol
Names and Synonyms:
N-Acetylserotonin
Acetamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-
Acetamide, N-[2-(5-hydroxyindol-3-yl)ethyl]-
N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide
N-Acetylserotonin
N-Acetyl-5-hydroxytryptamine
Serotonin, N-acetyl-
5-Hydroxy-N-acetyltryptamine
5-Hydroxymelatonin
N-Acetyl-2-(5-hydroxyindol-3-yl)ethylamine
Normelatonin
O-Demethylmelatonin
Identifiers:
SMILES:
CC(O)=NCCc1c[nH]c2ccc(O)cc12
InChI:
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
Key Properties
Melting Point
93-94 °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 | 218.26 g/mol | CAS Common Chemistry |
| 218.256 g/mol | RDKit | |
| 218.105527688 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylserotonin | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCC1=CNC=2C=CC(O)=CC21)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | N-Acetylserotonin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.61 Ų | RDKit |
| LogP | 2.3924000000000003 | RDKit |
| Molar Refractivity | 64.27230000000003 | RDKit |
