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Molecule
Arginine Acetate
CAS: 71173-62-1 · C8H18N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71173-62-1
- Molecular Formula
- C8H18N4O4
- Molecular Mass
- 234.26 g/mol
Identifiers
CAS Registry Number
71173-62-1
SMILES
CC(=O)O.N=C(N)NCCC[C@H](N)C(=O)O
InChI Key
OZBJWQQAAQSQPL-WCCKRBBISA-N
InChI
InChI=1S/C6H14N4O2.C2H4O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4)/t4-;/m0./s1
Names and Synonyms
- Arginine Acetate Synonym
- L-Arginine, acetate (1:1) Synonym
- L-Arginine, monoacetate Synonym
- Arginine, acetate, L- Synonym
- Arginine acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.26 g/mol | CAS Common Chemistry |
| 234.25599999999997 g/mol | RDKit | |
| 234.256 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(O)C(N)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N4O2.C2H4O2/c7-4(5(11)12)2-1-3-10-6(8)9;1-2(3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H3,(H,3,4)/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OZBJWQQAAQSQPL-WCCKRBBISA-N | CAS Common Chemistry |
| Melting Point | 222-225 °C | CAS Common Chemistry |
| Name | Arginine acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 162.51999999999998 Ų | RDKit |
| 162.52 Ų | RDKit | |
| 150.67 Ų | chempirical lib | |
| LogP | -1.2475299999999978 | RDKit |
| -1.2475 | RDKit | |
| Molar Refractivity | 58.07180000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 234.132805056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 234.26 g/mol. Edit any field — others recompute live.
