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1,2-Propanediamine, Hydrochloride (1:2), (2R)-
CAS: 19777-67-4 | C3H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19777-67-4
Molecular Formula:
C3H12Cl2N2
Molecular Weight:
147.049 g/mol
Names and Synonyms:
1,2-Propanediamine, Hydrochloride (1:2), (2R)-
(R)-Propane-1,2-diamine dihydrochloride
(R)-1,2-Diaminopropane dihydrochloride
(+)-1,2-Propanediamine dihydrochloride
(R)-(+)-1,2-Diaminopropane dihydrochloride
1,2-Propanediamine, dihydrochloride, (2R)-
1,2-Propanediamine, dihydrochloride, (R)-
1,2-Propanediamine, dihydrochloride, D-
1,2-Propanediamine, hydrochloride (1:2), (2R)-
Identifiers:
SMILES:
C[C@@H](N)CN.Cl.Cl
InChI:
InChI=1S/C3H10N2.2ClH/c1-3(5)2-4;;/h3H,2,4-5H2,1H3;2*1H/t3-;;/m1../s1
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 | 147.049 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.03775374399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.13590000000000024 | RDKit |
| molecular_mass | 147.05 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NCC(N)C None | Legacy Database |
| cas-inchi | InChI=1S/C3H10N2.2ClH/c1-3(5)2-4;;/h3H,2,4-5H2,1H3;2*1H/t3-;;/m1../s1 None | Legacy Database |
| cas-inchi-key | InChIKey=AEIAMRMQKCPGJR-HWYNEVGZSA-N None | Legacy Database |
| cas-melting-point | 236-238 °C @ Solvent: Methanol, Diethyl ether None | Legacy Database |
| cas-name | 1,2-Propanediamine, hydrochloride (1:2), (2R)- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.199799999999996 | RDKit |
