3′,4′-Methylenedioxymandelic acid

C₉H₈O₅CAS 27738-46-1196.16 g/mol

Open in Covalent MOL file

Acetal Alcohol Carboxylic acid Ether

Properties

Molecular formula: C₉H₈O₅
Molar mass: 196.16 g/mol
Exact mass: 196.0372 Da
logP: 0.53Crippen estimate
Polar surface area: 76.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 2

Identifiers

CAS number

27738-46-1

SMILES

O=C(O)C(O)c1ccc2c(c1)OCO2

InChIKey

CLUJFRCEPFNVHW-UHFFFAOYSA-N

InChI

InChI=1S/C9H8O5/c10-8(9(11)12)5-1-2-6-7(3-5)14-4-13-6/h1-3,8,10H,4H2,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

1,3-Benzodioxole-5-acetic acid, α-hydroxy-
Mandelic acid, 3,4-(methylenedioxy)-
α-Hydroxy-1,3-benzodioxole-5-acetic acid
3,4-(Methylenedioxy)mandelic acid
3,4-(Methylenedioxy)benzeneglycolic acid
2-Hydroxy-2-(3,4-methylenedioxyphenyl)acetic acid
2-(2H-1,3-Benzodioxol-5-yl)-2-hydroxyacetic acid
2-(1,3-Benzodioxol-5-yl)-2-hydroxyacetic acid

Work with 3′,4′-Methylenedioxymandelic 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

Vanillylmandelic acid2394-20-956 % similar (±)-3-Hydroxy-4-methoxymandelic acid3695-24-756 % similar Vanillylmandelic acid55-10-756 % similar (±)-3,4-Dihydroxymandelic acid14883-87-554 % similar 2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-853 % similar 4-Hydroxymandelic acid1198-84-151 % similar 4-Propoxymandelic acid79694-16-950 % similar 4-Methoxymandelic acid10502-44-049 % similar

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

Same formula

4-Methoxyphthalic acid1885-13-8 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-1 2-(Carboxymethoxy)benzoic acid635-53-0

Elsewhere

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