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Molecule
N-Benzoyl-L-Arginine Ethyl Ester Hydrochloride
CAS: 2645-08-1 · C15H23ClN4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2645-08-1
- Molecular Formula
- C15H23ClN4O3
- Molecular Mass
- 342.83 g/mol
Identifiers
CAS Registry Number
2645-08-1
SMILES
CCOC(=O)[C@H](CCCNC(=N)N)N=C(O)c1ccccc1.Cl
InChI Key
HIXDELXKSSLIKB-YDALLXLXSA-N
InChI
InChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1
Names and Synonyms
- N-Benzoyl-L-Arginine Ethyl Ester Hydrochloride Synonym
- L-Arginine, N2-benzoyl-, ethyl ester, hydrochloride (1:1) Synonym
- Arginine, N2-benzoyl-, ethyl ester, monohydrochloride, L- Synonym
- L-Arginine, N2-benzoyl-, ethyl ester, monohydrochloride Synonym
- N-Benzoyl-L-arginine ethyl ester hydrochloride Synonym
- α-N-Benzoyl-L-arginine ethyl ester hydrochloride Synonym
- Ethyl N-benzoyl-α-arginine hydrochloride Synonym
- N-α-Benzoyl-L-arginine ethyl ester hydrochloride Synonym
- NSC 86159 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.83 g/mol | CAS Common Chemistry |
| 342.82700000000006 g/mol | RDKit | |
| 342.827 g/mol | RDKit | |
| 342.824 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C(NC(=O)C=1C=CC=CC1)CCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N4O3.ClH/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11;/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18);1H/t12-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HIXDELXKSSLIKB-YDALLXLXSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | N-Benzoyl-L-arginine ethyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 120.79 Ų | RDKit |
| 108.94 Ų | chempirical lib | |
| LogP | 1.6079700000000015 | RDKit |
| 1.608 | RDKit | |
| Molar Refractivity | 92.42760000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 342.145868276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 342.83 g/mol. Edit any field — others recompute live.
