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Guanidinopropionic Acid
CAS: 353-09-3 | C4H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
353-09-3
Molecular Formula:
C4H9N3O2
Molecular Weight:
131.13500000000002 g/mol
Names and Synonyms:
Guanidinopropionic Acid
β-Alanine, N-(aminoiminomethyl)-
3-(Diaminomethylideneamino)propanoic acid
3-Carbamimidamidopropanoic acid
β-Alanine, N-amidino-
N-(Aminoiminomethyl)-β-alanine
Guanidinepropionic acid
Guanidinopropionic acid
β-Guanidinopropionic acid
β-Guanidopropionic acid
Guanidinepropanoic acid
3-Guanidinopropanoic acid
3-Guanidinopropionic acid
Propanoic acid, 3-[(aminoiminomethyl)amino]-
PNU 10483
N-(3-Propanoic acid)guanidine
Identifiers:
SMILES:
N=C(N)NCCC(=O)O
InChI:
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
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 |
|---|---|---|
| molecular_mass | 131.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Guanidinopropionic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CCNC(=N)N None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 204 °C None | Legacy Database |
| cas-name | β-Guanidinopropionic acid None | Legacy Database |
| wikipedia-name | Guanidinopropionic acid None | Legacy Database |
| LogP | -1.0558299999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.13500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.069476528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.2 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.169599999999996 | RDKit |
