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Molecule
1H-Benzimidazole-2-Propanoic Acid
CAS: 23249-97-0 · C10H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23249-97-0
- Molecular Formula
- C10H10N2O2
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
23249-97-0
SMILES
O=C(O)CCc1nc2ccccc2[nH]1
InChI Key
XYWJNTOURDMTPI-UHFFFAOYSA-N
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)
Names and Synonyms
- 1H-Benzimidazole-2-Propanoic Acid Systematic Name
- 1H-Benzimidazole-2-propanoic acid Synonym
- 2-Benzimidazolepropionic acid Synonym
- 2-(2-Carboxyethyl)benzimidazole Synonym
- (2-Benzimidazolyl)propionic acid Synonym
- Propazol Synonym
- Procodazol Synonym
- Procodazole Synonym
- 3-(2-Benzimidazolyl)propionic acid Synonym
- AL 1241 Synonym
- Estimulocel Synonym
- NSC 35790 Synonym
- 3-(1H-Benzimidazol-2-yl)propionic acid Synonym
- 3-(1H-Benzimidazol-2-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.20200000000003 g/mol | RDKit | |
| 190.202 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 |
| 65.98 Ų | RDKit | |
| 61.69 Ų | chempirical lib | |
| LogP | 1.5800999999999998 | RDKit |
| 1.5801 | RDKit | |
| Molar Refractivity | 52.05050000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 190.07422756 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
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120
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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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2.
