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1H-Benzimidazole-2-Propanoic Acid
CAS: 23249-97-0 | C10H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23249-97-0
Molecular Formula:
C10H10N2O2
Molecular Mass:
190.20 g/mol
Names and Synonyms:
1H-Benzimidazole-2-Propanoic Acid
1H-Benzimidazole-2-propanoic acid
2-Benzimidazolepropionic acid
2-(2-Carboxyethyl)benzimidazole
(2-Benzimidazolyl)propionic acid
Propazol
Procodazol
Procodazole
3-(2-Benzimidazolyl)propionic acid
AL 1241
Estimulocel
NSC 35790
3-(1H-Benzimidazol-2-yl)propionic acid
3-(1H-Benzimidazol-2-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCc1nc2ccccc2[nH]1
InChI:
InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
Key Properties
Melting Point
228 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.20200000000003 g/mol | RDKit | |
| 190.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=NC=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XYWJNTOURDMTPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Benzimidazole-2-propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| LogP | 1.5800999999999998 | RDKit |
| Molar Refractivity | 52.05050000000002 | RDKit |
