Bergapten

C₁₂H₈O₄CAS 484-20-8216.19 g/mol

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Properties

Molecular formula: C₁₂H₈O₄
Molar mass: 216.19 g/mol
Exact mass: 216.0423 Da
Melting point: 188 °C
Water solubility: < 1 g/L (18.9 °C)
logP: 2.55Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Danger

H317 May cause an allergic skin reaction43.7% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled54.9% of notifiers
H340 May cause genetic defects54.9% of notifiers
H350 May cause cancer60.6% of notifiers

Aggregated from 71 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P318, P321, P333+P317, P342+P316, P362+P364, P403, P405, P501

Identifiers

CAS number

484-20-8

SMILES

COc1c2ccoc2cc2oc(=O)ccc12

InChIKey

BGEBZHIAGXMEMV-UHFFFAOYSA-N

InChI

InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

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

Names and synonyms

14 names · show all

7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-
4-Methoxy-7H-furo[3,2-g][1]benzopyran-7-one
Bergaptan
Bergaptene
Majudin
5-Methoxypsoralen
Heraclin
5-MOP
5-Methoxy-6,7-furanocoumarin
Psoraderm
Geralen
NSC 95437
8-Demethoxyisoimpinellin
4-Methoxy-7H-furo[3,2-g]chromen-7-one

Work with Bergapten

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

Isopimpinellin482-27-963 % similar Bergaptol486-60-262 % similar Isoimperatorin482-45-160 % similar Fraxinol486-28-258 % similar Pimpinellin131-12-457 % similar Oxypeucedanin737-52-057 % similar Visnagin82-57-554 % similar (+)-Oxypeucedanin hydrate2643-85-854 % similar

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

Same formula

2,6-Naphthalenedicarboxylic acid1141-38-4 2,3-Naphthalenedicarboxylic acid2169-87-1 8-Methoxypsoralen298-81-7 1,4-Naphthalenedicarboxylic acid605-70-9

Elsewhere

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