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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 Weight:
145.59300000000002 g/mol
Names and Synonyms:
2-Pyrimidinemethanamine, Hydrochloride (1:1)
Pyrimidin-2-ylmethanamine hydrochloride
2-Aminomethylpyrimidine hydrochloride
2-Pyrimidinemethanamine, monohydrochloride
2-Pyrimidinemethanamine, hydrochloride (1:1)
Identifiers:
SMILES:
Cl.NCc1ncccn1
InChI:
InChI=1S/C5H7N3.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4,6H2;1H
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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 | 145.59300000000002 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 145.040674936 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 | 1 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 | 51.8 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 0.3571000000000001 | RDKit |
molecular_mass | 145.59 g/mol | Legacy Database |
cas-canonical-smile | Cl.N=1C=CC=NC1CN None | Legacy Database |
cas-inchi | InChI=1S/C5H7N3.ClH/c6-4-5-7-2-1-3-8-5;/h1-3H,4,6H2;1H None | Legacy Database |
cas-inchi-key | InChIKey=RZNKMZKAXJTLQR-UHFFFAOYSA-N None | Legacy Database |
cas-name | 2-Pyrimidinemethanamine, hydrochloride (1:1) None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 37.17140000000001 | RDKit |