3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid

C13H10O5CAS 119736-16-2246.22 g/mol

Open in Covalent MOL file
OOOOHO
Carboxylic acidEther

Properties

Molecular formula
C13H10O5
Molar mass
246.22 g/mol
Exact mass
246.0528 Da
logP
1.92Crippen estimate
Polar surface area
76.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
119736-16-2
SMILES
C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O
InChIKey
KJSJBKBZMGSIPT-UHFFFAOYSA-N
InChI
InChI=1S/C13H10O5/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)

Weigh it out

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

Work with 3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic 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

4-Benzyloxy-3,5-dimethylbenzoic acid97888-80-752 % similar 2-(Benzyloxy)benzoic acid14389-86-748 % similar 4-(Benzyloxy)benzoic acid1486-51-748 % similar 3-(Benzyloxy)-1-(2,3-dihydroxypropyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid1206102-06-847 % similar 3,5-Bis(phenylmethoxy)benzoic acid28917-43-347 % similar Monobenzyl phthalate2528-16-744 % similar 4-(Benzyloxy)-3-methoxybenzoic acid1486-53-941 % similar 3-Benzyloxy-4-methoxybenzoic acid58452-00-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Pimpinellin131-12-4 2,2',4,4'-Tetrahydroxybenzophenone131-55-5 2,3,4,4′-Tetrahydroxybenzophenone31127-54-5 Isopimpinellin482-27-9 2,3',4,4'-Tetrahydroxybenzophenone61445-50-9

Elsewhere

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