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5-Pyrimidinemethanol
CAS: 25193-95-7 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25193-95-7
Molecular Formula:
C5H6N2O
Molecular Mass:
110.12 g/mol
Names and Synonyms:
5-Pyrimidinemethanol
5-Pyrimidinemethanol
5-(Hydroxymethyl)pyrimidine
Pyrimidin-5-ylmethanol
Identifiers:
SMILES:
OCc1cncnc1
InChI:
InChI=1S/C5H6N2O/c8-3-5-1-6-4-7-2-5/h1-2,4,8H,3H2
Key Properties
Melting Point
51-52 °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 | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999999 g/mol | RDKit | |
| 110.048012812 g/mol | RDKit | |
| 110.116 g/mol | RDKit | |
| Canonical SMILES | OCC=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c8-3-5-1-6-4-7-2-5/h1-2,4,8H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TYRDEZUMAVRTEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-52 °C | CAS Common Chemistry |
| Name | 5-Pyrimidinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | -0.031100000000000128 | RDKit |
| -0.0311 | RDKit | |
| -0.01 | chempirical lib | |
| Molar Refractivity | 27.95479999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
Related Molecules
Other compounds with formula C5H6N2O
