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Molecule
N-Succinimidyl 3-(4-Hydroxyphenyl)Propionate
CAS: 34071-95-9 · C13H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34071-95-9
- Molecular Formula
- C13H13NO5
- Molecular Mass
- 263.25 g/mol
Identifiers
CAS Registry Number
34071-95-9
SMILES
O=C(CCc1ccc(O)cc1)ON1C(=O)CCC1=O
InChI Key
KYRUKRFVOACELK-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO5/c15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17/h1-2,4-5,15H,3,6-8H2
Names and Synonyms
- N-Succinimidyl 3-(4-Hydroxyphenyl)Propionate Synonym
- Benzenepropanoic acid, 4-hydroxy-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- 2,5-Pyrrolidinedione, 1-[3-(4-hydroxyphenyl)-1-oxopropoxy]- Synonym
- Succinimide, N-[(p-hydroxyhydrocinnamoyl)oxy]- Synonym
- N-Succinimidyl 3-(4-hydroxyphenyl)propionate Synonym
- 3-(4-Hydroxyphenyl)propionic acid N-hydroxysuccinimide ester Synonym
- NSC 240876 Synonym
- 2,5-Dioxopyrrolidin-1-yl 3-(4-hydroxyphenyl)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.25 g/mol | CAS Common Chemistry |
| 263.24899999999997 g/mol | RDKit | |
| 263.249 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CCC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO5/c15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17/h1-2,4-5,15H,3,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KYRUKRFVOACELK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Succinimidyl 3-(4-hydroxyphenyl)propionate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.91 Ų | RDKit |
| 83.68 Ų | chempirical lib | |
| LogP | 0.9319999999999999 | RDKit |
| 0.932 | RDKit | |
| Molar Refractivity | 63.60680000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 263.07937251600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 263.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13NO5.
