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1,2-Propanediamine, Hydrochloride (1:2), (2S)-
CAS: 19777-66-3 | C3H12Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19777-66-3
Molecular Formula:
C3H12Cl2N2
Molecular Mass:
147.05 g/mol
Names and Synonyms:
1,2-Propanediamine, Hydrochloride (1:2), (2S)-
1,2-Propanediamine, hydrochloride (1:2), (2S)-
1,2-Propanediamine, dihydrochloride, L-
1,2-Propanediamine, dihydrochloride, (S)-
1,2-Propanediamine, dihydrochloride, (2S)-
(S)-(-)-1,2-Propanediamine dihydrochloride
(S)-1,2-Diaminopropane dihydrochloride
(S)-(-)-1,2-Diaminopropane dihydrochloride
(S)-Propane-1,2-diamine dihydrochloride
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-;;/m0../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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.05 g/mol | CAS Common Chemistry |
| 147.049 g/mol | RDKit | |
| 146.03775374399999 g/mol | RDKit | |
| Canonical SMILES | Cl.NCC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H10N2.2ClH/c1-3(5)2-4;;/h3H,2,4-5H2,1H3;2*1H/t3-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AEIAMRMQKCPGJR-QTNFYWBSSA-N | CAS Common Chemistry |
| Name | 1,2-Propanediamine, hydrochloride (1:2), (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.13590000000000024 | RDKit |
| Molar Refractivity | 37.199799999999996 | RDKit |
