NSC643698
azane;5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
Also Known As: A13 (ATA pure component in ammonium salt form)|5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid amine|5-[(3-carboxy-4-hydroxyphenyl)(3-carboxy-4-oxocyclohexa-2,5-dienylidene)methyl ]-2-hydroxybenzoic acid, N|azane; 5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid
| Molecular Formula | C22H17NO9 |
|---|---|
| Molecular Weight | 439.09033 g/mol |
| LogP | 2.608 |
| Topological Polar Surface Area | 170.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 5 |
| Exact Mass | 439.09033 |
| Monoisotopic Mass | 439.09033 |
| Heavy Atoms | 32 |
| Complexity | 841.0 |
Chemical Identifiers
| CAS Number | 857024-60-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O.N |
| InChIKey | LFXMPIXQCOMNSV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
NSC643698 (CAS 857024-60-3), with molecular formula C22H17NO9 and molecular weight 439.09033 g/mol. IUPAC: azane;5-[(3-carboxy-4-hydroxyphenyl)-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzoic acid.
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