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2-Amino-5-Pyrimidinemethanol
CAS: 120747-85-5 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120747-85-5
Molecular Formula:
C5H7N3O
Molecular Weight:
125.13099999999999 g/mol
Names and Synonyms:
2-Amino-5-Pyrimidinemethanol
5-Pyrimidinemethanol, 2-amino-
2-Amino-5-pyrimidinemethanol
(2-Aminopyrimidin-5-yl)methanol
Identifiers:
SMILES:
N=c1ncc(CO)c[nH]1
InChI:
InChI=1S/C5H7N3O/c6-5-7-1-4(3-9)2-8-5/h1-2,9H,3H2,(H2,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.13099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 72.75999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.61853 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | OCC1=CN=C(N=C1)N None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c6-5-7-1-4(3-9)2-8-5/h1-2,9H,3H2,(H2,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=NUGGQZDIPXLGQW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Amino-5-pyrimidinemethanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.365199999999998 | RDKit |
