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6-Pteridinemethanol, 2,4-Diamino-, Hydrochloride (1:1)
CAS: 73978-41-3 | C7H9ClN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73978-41-3
Molecular Formula:
C7H9ClN6O
Molecular Mass:
228.64 g/mol
Names and Synonyms:
6-Pteridinemethanol, 2,4-Diamino-, Hydrochloride (1:1)
6-Pteridinemethanol, 2,4-diamino-, hydrochloride (1:1)
6-Pteridinemethanol, 2,4-diamino-, monohydrochloride
2,4-Diamino-6-(hydroxymethyl)pteridine hydrochloride
2,4-Diaminopyrimido[4,5-b]pyrazine-6-methanol monohydrochloride
Identifiers:
SMILES:
Cl.N=c1nc2ncc(CO)nc2c(N)[nH]1
InChI:
InChI=1S/C7H8N6O.ClH/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h1,14H,2H2,(H4,8,9,10,12,13);1H
Key Properties
Melting Point
>300 °C @ Solvent: Hydrochloric acid, 1n
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 | 228.64 g/mol | CAS Common Chemistry |
| 228.643 g/mol | RDKit | |
| 228.05263658799998 g/mol | RDKit | |
| Canonical SMILES | Cl.OCC=1N=C2C(=NC1)N=C(N=C2N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N6O.ClH/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4;/h1,14H,2H2,(H4,8,9,10,12,13);1H | CAS Common Chemistry |
| InChI Key | InChIKey=XZHMPUJCSYVIQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Hydrochloric acid, 1n | CAS Common Chemistry |
| Name | 6-Pteridinemethanol, 2,4-diamino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 124.56 Ų | RDKit |
| LogP | -0.6713300000000004 | RDKit |
| Molar Refractivity | 55.121599999999994 | RDKit |
