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Molecule
(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
Identifiers
CAS Registry Number
55720-26-8
SMILES
Cl.NCCO/C=C/[C@H](N)C(=O)O
InChI Key
ZDCPLYVEFATMJF-BTIOQYSDSA-N
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
Names and Synonyms
- (S)-Trans-2-Amino-4-(2-Aminoethoxy)-3-Butenoic Acid Hydrochloride Synonym
- 3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, hydrochloride (1:1), (2S,3E)- Synonym
- 3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, monohydrochloride, [S-(E)]- Synonym
- 3-Butenoic acid, 2-amino-4-(2-aminoethoxy)-, monohydrochloride, (2S,3E)- Synonym
- L-2-Amino-4-(2′-aminoethoxy)-trans-3-butenoic acid hydrochloride Synonym
- ReTain Synonym
- ABG 3168 Synonym
- ReTain (plant growth regulator) Synonym
- (S)-trans-2-Amino-4-(2-aminoethoxy)-3-butenoic acid hydrochloride Synonym
- Aviglycine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.63 g/mol | CAS Common Chemistry |
| 196.634 g/mol | RDKit | |
| 196.631 g/mol | chempirical lib | |
| 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 |
| 98.57 Ų | RDKit | |
| LogP | -0.6908999999999994 | RDKit |
| -0.6909 | RDKit | |
| Molar Refractivity | 47.00560000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 196.061469956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 196.63 g/mol. Edit any field — others recompute live.
