5,6-Dimethylxanthenone-4-acetic acid

C₁₇H₁₄O₄CAS 117570-53-3282.30 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₇H₁₄O₄
Molar mass: 282.30 g/mol
Exact mass: 282.0892 Da
Melting point: 259–261 °C
logP: 3.19Crippen estimate
Polar surface area: 67.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H400 Very toxic to aquatic life97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

117570-53-3

SMILES

Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C

InChIKey

XGOYIMQSIKSOBS-UHFFFAOYSA-N

InChI

InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)

Weigh it out

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Names and synonyms

11 names

9H-Xanthene-4-acetic acid, 5,6-dimethyl-9-oxo-
5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid
NSC 640488
DMXAA
AS 1404
5,6-Dimethyl-9-oxo-9H-xanthen-4-ylacetic acid
Vadimezan
ASA 404
2-(5,6-Dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
D5817
2-(5,6-Dimethyl-9-oxoxanthen-4-yl)acetic acid

Work with 5,6-Dimethylxanthenone-4-acetic acid

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

2-(2,3-Dimethylphenyl)acetic acid30981-98-757 % similar (2-Methylphenyl)acetic acid644-36-047 % similar 2,5-Dimethylbenzeneacetic acid13612-34-544 % similar 1-Naphthaleneacetic acid86-87-343 % similar 2-Methyl-3-nitrobenzeneacetic acid23876-15-541 % similar 1,2-Benzenediacetic acid7500-53-040 % similar 3-(2-Methylphenyl)propionic acid22084-89-539 % similar 2,3-Xylyloxyacetic acid2935-63-939 % similar

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

Same formula

4',7-Dimethoxyisoflavone1157-39-7 4-Benzoyl-3-hydroxyphenyl methacrylate2035-72-5 5,7-Dimethoxyflavone21392-57-4 3',4'-Dimethoxyflavone4143-62-8

Elsewhere

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