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Molecule
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 Mass
- 131.14 g/mol
Identifiers
CAS Registry Number
353-09-3
SMILES
N=C(N)NCCC(=O)O
InChI Key
KMXXSJLYVJEBHI-UHFFFAOYSA-N
InChI
InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
Names and Synonyms
- Guanidinopropionic Acid Synonym
- β-Alanine, N-(aminoiminomethyl)- Synonym
- 3-(Diaminomethylideneamino)propanoic acid Synonym
- 3-Carbamimidamidopropanoic acid Synonym
- β-Alanine, N-amidino- Synonym
- N-(Aminoiminomethyl)-β-alanine Synonym
- Guanidinepropionic acid Synonym
- Guanidinopropionic acid Synonym
- β-Guanidinopropionic acid Synonym
- β-Guanidopropionic acid Synonym
- Guanidinepropanoic acid Synonym
- 3-Guanidinopropanoic acid Synonym
- 3-Guanidinopropionic acid Synonym
- Propanoic acid, 3-[(aminoiminomethyl)amino]- Synonym
- PNU 10483 Synonym
- N-(3-Propanoic acid)guanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.14 g/mol | CAS Common Chemistry |
| 131.13500000000002 g/mol | RDKit | |
| 131.135 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Guanidinopropionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=KMXXSJLYVJEBHI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | β-Guanidinopropionic acid | CAS Common Chemistry |
| Guanidinopropionic acid | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 99.2 Ų | RDKit |
| LogP | -1.0558299999999998 | RDKit |
| -1.0558 | RDKit | |
| Molar Refractivity | 32.169599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
External Resources
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MW = 131.14 g/mol. Edit any field — others recompute live.
