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Molecule
Lonidamine
CAS: 50264-69-2 · C15H10Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50264-69-2
- Molecular Formula
- C15H10Cl2N2O2
- Molecular Mass
- 321.16 g/mol
Identifiers
CAS Registry Number
50264-69-2
SMILES
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChI Key
WDRYRZXSPDWGEB-UHFFFAOYSA-N
InChI
InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
Names and Synonyms
- Lonidamine Synonym
- 1H-Indazole-3-carboxylic acid, 1-[(2,4-dichlorophenyl)methyl]- Synonym
- 1-[(2,4-Dichlorophenyl)methyl]-1H-indazole-3-carboxylic acid Synonym
- 1-(2,4-Dichlorobenzyl)-1H-indazole-3-carboxylic acid Synonym
- Diclondazolic acid Synonym
- DICA Synonym
- AF 1890 Synonym
- Lonidamine Synonym
- 1-[(2,4-Dichlorophenyl)methyl]indazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.16 g/mol | CAS Common Chemistry |
| 321.16300000000007 g/mol | RDKit | |
| 321.163 g/mol | RDKit | |
| 322.165 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.49 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=NN(C=2C=CC=CC12)CC3=CC=C(Cl)C=C3Cl | CAS Common Chemistry |
| InChI | InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=WDRYRZXSPDWGEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | Lonidamine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.12 Ų | RDKit |
| LogP | 4.089600000000002 | RDKit |
| 4.0896 | RDKit | |
| Molar Refractivity | 82.25630000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| Exact Mass | 320.01193292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 321.16 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
