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(S)-Trans-2-Amino-4-(2-Aminoethoxy)-3-Butenoic Acid Hydrochloride
CAS: 55720-26-8 | C6H13ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55720-26-8
Molecular Formula:
C6H13ClN2O3
Molecular Mass:
196.63 g/mol
Names and Synonyms:
(S)-Trans-2-Amino-4-(2-Aminoethoxy)-3-Butenoic Acid Hydrochloride
3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, hydrochloride (1:1), (2S,3E)-
3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, monohydrochloride, [S-(E)]-
3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, monohydrochloride, (2S,3E)-
L-2-Amino-4-(2′-aminoethoxy)-trans-3-butenoic acid hydrochloride
ReTain
ABG 3168
ReTain (plant growth regulator)
(S)-trans-2-Amino-4-(2-aminoethoxy)-3-butenoic acid hydrochloride
Aviglycine hydrochloride
Identifiers:
SMILES:
Cl.NCCO/C=C/[C@H](N)C(=O)O
InChI:
InChI=1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/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 | 196.63 g/mol | CAS Common Chemistry |
| 196.634 g/mol | RDKit | |
| 196.061469956 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)C=COCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDCPLYVEFATMJF-BTIOQYSDSA-N | CAS Common Chemistry |
| Name | (S)-trans-2-Amino-4-(2-aminoethoxy)-3-butenoic acid hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.57000000000001 Ų | RDKit |
| LogP | -0.6908999999999994 | RDKit |
| Molar Refractivity | 47.00560000000001 | RDKit |
