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N-(2-Hydroxyethyl)Nicotinamide
CAS: 6265-73-2 | C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6265-73-2
Molecular Formula:
C8H10N2O2
Molecular Mass:
166.18 g/mol
Names and Synonyms:
N-(2-Hydroxyethyl)Nicotinamide
3-Pyridinecarboxamide, N-(2-hydroxyethyl)-
Nicotinamide, N-(2-hydroxyethyl)-
N-(2-Hydroxyethyl)-3-pyridinecarboxamide
N-(2-Hydroxyethyl)nicotinamide
N-Nicotinoylethanolamine
SG 86
3-(2-Hydroxyethyl)carbamoylpyridine
N-Nicotinoyl-2-aminoethanol
NSC 33142
Identifiers:
SMILES:
OCCN=C(O)c1cccnc1
InChI:
InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12)
Key Properties
Boiling Point
185-195 °C @ Press: 0.4-0.6 Torr
CAS Common Chemistry
Melting Point
92 °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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| 166.07422756 g/mol | RDKit | |
| Boiling Point | 185-195 °C @ Press: 0.4-0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCO)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c11-5-4-10-8(12)7-2-1-3-9-6-7/h1-3,6,11H,4-5H2,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SJZLOWYUGKIWAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92 °C | CAS Common Chemistry |
| Name | N-(2-Hydroxyethyl)nicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.71000000000001 Ų | RDKit |
| LogP | 0.3785 | RDKit |
| Molar Refractivity | 45.355600000000024 | RDKit |
