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Nicotinuric Acid
CAS: 583-08-4 | C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-08-4
Molecular Formula:
C8H8N2O3
Molecular Mass:
180.16 g/mol
Names and Synonyms:
Nicotinuric Acid
Glycine, N-nicotinoyl-
Glycine, N-(3-pyridinylcarbonyl)-
N-(3-Pyridinylcarbonyl)glycine
Nicotinylglycine
Nicotinoylglycine
Nicotinuric acid
NSC 71273
2-(Nicotinylamino)acetic acid
(Nicotinoylamino)acetic acid
[(Pyridin-3-ylcarbonyl)amino]acetic acid
2-[(Pyridin-3-yl)formamido]acetic acid
2-(Pyridin-3-ylformamido)acetic acid
2-(Nicotinamido)aceticacid
2-(Pyridine-3-carbonylamino)acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)c1cccnc1
InChI:
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
Key Properties
Boiling Point
85-90 °C @ Press: 12-20 Torr
CAS Common Chemistry
Melting Point
242-244 °C (decomp)
CAS Common Chemistry
Density
1.49 g/cm³
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 | 180.16 g/mol | CAS Common Chemistry |
| 180.163 g/mol | RDKit | |
| 180.053492116 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 85-90 °C @ Press: 12-20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242-244 °C (decomp) | CAS Common Chemistry |
| Name | Nicotinuric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 0.47079999999999983 | RDKit |
| Molar Refractivity | 45.905600000000014 | RDKit |
