Back to Search
Molecule
1H-Imidazole-5-Propanamide, Α-Amino-, Hydrochloride (1:2), (Αs)-
CAS: 71666-95-0 · C6H12Cl2N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71666-95-0
- Molecular Formula
- C6H12Cl2N4O
- Molecular Mass
- 227.10 g/mol
Identifiers
CAS Registry Number
71666-95-0
SMILES
Cl.Cl.N=C(O)[C@@H](N)Cc1cnc[nH]1
InChI Key
CRBYFJCXMZNLTO-XRIGFGBMSA-N
InChI
InChI=1S/C6H10N4O.2ClH/c7-5(6(8)11)1-4-2-9-3-10-4;;/h2-3,5H,1,7H2,(H2,8,11)(H,9,10);2*1H/t5-;;/m0../s1
Names and Synonyms
- 1H-Imidazole-5-Propanamide, Α-Amino-, Hydrochloride (1:2), (Αs)- Synonym
- 1H-Imidazole-5-propanamide, α-amino-, hydrochloride (1:2), (αS)- Synonym
- 1H-Imidazole-4-propanamide, α-amino-, dihydrochloride, (S)- Synonym
- 1H-Imidazole-4-propanamide, α-amino-, dihydrochloride, (αS)- Synonym
- (2S)-2-Amino-3-(1H-imidazol-4-yl)propanamide dihydrochloride Synonym
- (2S)-2-Amino-3-(1H-imidazol-4-yl)propanamide dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.10 g/mol | CAS Common Chemistry |
| 227.09500000000003 g/mol | RDKit | |
| 227.095 g/mol | RDKit | |
| 227.089 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(N)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N4O.2ClH/c7-5(6(8)11)1-4-2-9-3-10-4;;/h2-3,5H,1,7H2,(H2,8,11)(H,9,10);2*1H/t5-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CRBYFJCXMZNLTO-XRIGFGBMSA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-5-propanamide, α-amino-, hydrochloride (1:2), (αS)- | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.78 Ų | RDKit |
| LogP | 0.6583700000000001 | RDKit |
| 0.6584 | RDKit | |
| Molar Refractivity | 55.11860000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 226.03881636399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 227.10 g/mol. Edit any field — others recompute live.
