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Molecule
Lavendustin A
CAS: 125697-92-9 · C21H19NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125697-92-9
- Molecular Formula
- C21H19NO6
- Molecular Mass
- 381.38 g/mol
Identifiers
CAS Registry Number
125697-92-9
SMILES
O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChI Key
ULTTYPMRMMDONC-UHFFFAOYSA-N
InChI
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
Names and Synonyms
- Lavendustin A Common Name
- Benzoic acid, 5-[[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxy- Synonym
- 5-[[(2,5-Dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid Synonym
- Lavendustin A Synonym
- NSC 678027 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.38 g/mol | CAS Common Chemistry |
| 381.38400000000007 g/mol | RDKit | |
| 381.384 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1O)N(CC=2C=CC=CC2O)CC3=CC(O)=CC=C3O | CAS Common Chemistry |
| InChI | InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=ULTTYPMRMMDONC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lavendustin A | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 121.46000000000001 Ų | RDKit |
| 121.46 Ų | RDKit | |
| 121.23 Ų | chempirical lib | |
| LogP | 3.414000000000002 | RDKit |
| 3.414 | RDKit | |
| Molar Refractivity | 102.8315 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 381.12123732799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 381.38 g/mol. Edit any field — others recompute live.
