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3-Furanamine, Tetrahydro-, Hydrochloride (1:1), (3S)-
CAS: 204512-95-8 | C4H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
204512-95-8
Molecular Formula:
C4H10ClNO
Molecular Weight:
123.583 g/mol
Names and Synonyms:
3-Furanamine, Tetrahydro-, Hydrochloride (1:1), (3S)-
3-Furanamine, tetrahydro-, hydrochloride (1:1), (3S)-
3-Furanamine, tetrahydro-, hydrochloride, (S)-
3-Furanamine, tetrahydro-, hydrochloride, (3S)-
(S)-Tetrahydrofuran-3-ylamine hydrochloride
(S)-Tetrahydrofuran-3-amine hydrochloride
(3S)-Tetrahydrofuran-3-amine hydrochloride
Identifiers:
SMILES:
Cl.N[C@H]1CCOC1
InChI:
InChI=1S/C4H9NO.ClH/c5-4-1-2-6-3-4;/h4H,1-3,5H2;1H/t4-;/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | Cl.O1CCC(N)C1 None | Legacy Database |
| LogP | 0.15579999999999994 | RDKit |
| molecular_mass | 123.58 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO.ClH/c5-4-1-2-6-3-4;/h4H,1-3,5H2;1H/t4-;/m0./s1 None | Legacy Database |
| cas-inchi-key | InChIKey=MHOVLDXJDIEEMJ-WCCKRBBISA-N None | Legacy Database |
| cas-name | 3-Furanamine, tetrahydro-, hydrochloride (1:1), (3S)- None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.583 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.04509162 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 | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.25 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.659399999999994 | RDKit |
