Isopimpinellin

C₁₃H₁₀O₅CAS 482-27-9246.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₀O₅
Molar mass: 246.22 g/mol
Exact mass: 246.0528 Da
Melting point: 151 °C
logP: 2.56Crippen estimate
Polar surface area: 61.8 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 2

Hazards

Danger

H300 Fatal if swallowed30.3% of notifiers
H317 May cause an allergic skin reaction59.1% of notifiers

Aggregated from 132 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

482-27-9

SMILES

COc1c2ccoc2c(OC)c2oc(=O)ccc12

InChIKey

DFMAXQKDIGCMTL-UHFFFAOYSA-N

InChI

InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3

Weigh it out

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Names and synonyms

10 names

7H-Furo[3,2-g][1]benzopyran-7-one, 4,9-dimethoxy-
4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one
5,8-Dimethoxypsoralen
5,8-Dimethoxy-6,7-furanocoumarin
NSC 217988
NSC 401288
Isoimpinellin
8-Methoxybergapten
5-Methoxyxanthotoxin
4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one

Work with Isopimpinellin

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

Phellopterin2543-94-467 % similar Byakangelicol26091-79-265 % similar 8-Methoxypsoralen298-81-763 % similar Bergapten484-20-863 % similar Khellin82-02-052 % similar 6,7,8-Trimethoxycoumarin6035-49-047 % similar Angelicin523-50-244 % similar Isofraxidin486-21-543 % similar

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

Same formula

3-(Benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid119736-16-2 Pimpinellin131-12-4 2,2',4,4'-Tetrahydroxybenzophenone131-55-5 2,3,4,4′-Tetrahydroxybenzophenone31127-54-5 2,3',4,4'-Tetrahydroxybenzophenone61445-50-9

Elsewhere

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