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Molecule
2-Pyrimidinemethanamine, Hydrochloride (1:1)
CAS: 372118-67-7 · C5H8ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 372118-67-7
- Molecular Formula
- C5H8ClN3
- Molecular Mass
- 145.59 g/mol
Identifiers
CAS Registry Number
372118-67-7
SMILES
Cl.NCc1ncccn1
InChI Key
RZNKMZKAXJTLQR-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4,6H2;1H
Names and Synonyms
- 2-Pyrimidinemethanamine, Hydrochloride (1:1) Systematic Name
- 2-Pyrimidinemethanamine, hydrochloride (1:1) Synonym
- 2-Pyrimidinemethanamine, monohydrochloride Synonym
- 2-Aminomethylpyrimidine hydrochloride Synonym
- Pyrimidin-2-ylmethanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.59 g/mol | CAS Common Chemistry |
| 145.59300000000002 g/mol | RDKit | |
| 145.593 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=CC=NC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4,6H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RZNKMZKAXJTLQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Pyrimidinemethanamine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| 50.74 Ų | chempirical lib | |
| LogP | 0.3571000000000001 | RDKit |
| 0.3571 | RDKit | |
| Molar Refractivity | 37.17140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 145.040674936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
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MW = 145.59 g/mol. Edit any field — others recompute live.
