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Ethyl 5-Amino-1-Methyl-1H-Benzimidazole-2-Butanoate
CAS: 3543-73-5 | C14H19N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3543-73-5
Molecular Formula:
C14H19N3O2
Molecular Mass:
261.33 g/mol
Names and Synonyms:
Ethyl 5-Amino-1-Methyl-1H-Benzimidazole-2-Butanoate
1H-Benzimidazole-2-butanoic acid, 5-amino-1-methyl-, ethyl ester
2-Benzimidazolebutyric acid, 5-amino-1-methyl-, ethyl ester
Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate
4-[5-Amino-1-methylbenzimidazol-2-yl]butanoic acid ethyl ester
Ethyl 1-methyl-5-amino-1H-benzimidazole-2-butanoate
Identifiers:
SMILES:
CCOC(=O)CCCc1nc2cc(N)ccc2n1C
InChI:
InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3
Key Properties
Melting Point
130.5-132.0 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.33 g/mol | CAS Common Chemistry |
| 261.325 g/mol | RDKit | |
| 261.147726848 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCC1=NC=2C=C(N)C=CC2N1C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUMGOLYNZBZPKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5-132.0 °C | CAS Common Chemistry |
| Name | Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.13999999999999 Ų | RDKit |
| LogP | 2.0412999999999997 | RDKit |
| Molar Refractivity | 74.69740000000002 | RDKit |
