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Aristolochic Acid
CAS: 313-67-7 | C17H11NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
313-67-7
Molecular Formula:
C17H11NO7
Molecular Mass:
341.28 g/mol
Names and Synonyms:
Aristolochic Acid
Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 8-methoxy-6-nitro-
8-Methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid
Aristolochic acid I
Tardolyt
TR 1736
Aristolochic acid
Aristolochic acid A
Aristolochic acid 1
NSC 11926
NSC 50413
Aristolochia A
8-Methoxy-3,4-methylenedioxy-10-nitrophenanthrene-1-carboxylic acid
Identifiers:
SMILES:
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
InChI:
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)
Key Properties
Melting Point
278 °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 | 341.28 g/mol | CAS Common Chemistry |
| 341.2750000000001 g/mol | RDKit | |
| 341.053551692 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aristolochic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=2OCOC2C3=C4C=CC=C(OC)C4=CC(=C13)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=BBFQZRXNYIEMAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278 °C (decomp) | CAS Common Chemistry |
| Name | Aristolochic acid | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.13000000000001 Ų | RDKit |
| LogP | 3.336700000000002 | RDKit |
| Molar Refractivity | 87.74270000000003 | RDKit |
