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Dinitrophenyl-Ε-Aminocaproic Acid
CAS: 10466-72-5 | C12H15N3O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10466-72-5
Molecular Formula:
C12H15N3O6
Molecular Mass:
297.27 g/mol
Names and Synonyms:
Dinitrophenyl-Ε-Aminocaproic Acid
Hexanoic acid, 6-[(2,4-dinitrophenyl)amino]-
Hexanoic acid, 6-(2,4-dinitroanilino)-
6-[(2,4-Dinitrophenyl)amino]hexanoic acid
Dinitrophenyl-ε-aminocaproic acid
ε-2,4-Dinitrophenylaminocaproic acid
N-(2,4-Dinitrophenyl)-6-aminocaproic acid
6-(2,4-Dinitroanilino)caproic acid
N-(2,4-Dinitrophenyl)-ε-aminocaproic acid
[(2,4-Dinitrophenyl)amino]caproic acid
DNP-ε-amino-n-caproic acid
NSC 89627
Identifiers:
SMILES:
O=C(O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:
InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17)
Key Properties
Melting Point
134 °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 | 297.27 g/mol | CAS Common Chemistry |
| 297.26700000000005 g/mol | RDKit | |
| 297.0960852 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCNC1=CC=C(C=C1N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O6/c16-12(17)4-2-1-3-7-13-10-6-5-9(14(18)19)8-11(10)15(20)21/h5-6,8,13H,1-4,7H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZYUWUKIAUDIXCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C (decomp) | CAS Common Chemistry |
| Name | Dinitrophenyl-ε-aminocaproic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 135.61 Ų | RDKit |
| LogP | 2.5599000000000007 | RDKit |
| Molar Refractivity | 74.3443 | RDKit |
