chempirical

Lavendustin A

C21H19NO6CAS 125697-92-9381.38 g/mol

Open in Covalent MOL file
OHONOHOHHOHO
Carboxylic acidPhenolTertiary amine

Properties

Molecular formula
C21H19NO6
Molar mass
381.38 g/mol
Exact mass
381.1212 Da
logP
3.41Crippen estimate
Polar surface area
121.5 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
125697-92-9
SMILES
O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIKey
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 5-[[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxy-
  • 5-[[(2,5-Dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
  • NSC 678027

Work with Lavendustin A

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Gentisic acid490-79-955 % similar 2,4-Dihydroxybenzoic acid89-86-145 % similar Salicylic acid69-72-744 % similar 3,7-Dihydroxy-2-naphthoic acid83511-07-343 % similar 5,5'-Methylenedisalicylic acid122-25-843 % similar 5-Chlorosalicylic acid321-14-243 % similar 5-Bromosalicylic acid89-55-443 % similar 4,4'-Dihydroxybiphenyl-3,3'-dicarboxylic acid13987-45-643 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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