chempirical

5-Aminophthalide

C8H7NO2CAS 65399-05-5149.15 g/mol

Open in Covalent MOL file
H2NOO
EsterLactonePrimary amine

Properties

Molecular formula
C8H7NO2
Molar mass
149.15 g/mol
Exact mass
149.0477 Da
Melting point
178 °C
logP
0.94Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
65399-05-5
SMILES
Nc1ccc2c(c1)COC2=O
InChIKey
ISMUWQMUWFPFBZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2

Weigh it out

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

Names and synonyms

8 names
  • 1(3H)-Isobenzofuranone, 5-amino-
  • Phthalide, 5-amino-
  • 5-Amino-1(3H)-isobenzofuranone
  • 5-Aminoisobenzofuran-1(3H)-one
  • 5-Amino-2-benzofuran-1(3H)-one
  • 1-Oxo-1,3-dihydroisobenzofuran-5-amine
  • 5-Amino-1,3-dihydroisobenzofuran-1-one
  • 5-Amino-3H-benzofuran-1-one

Work with 5-Aminophthalide

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

6-Aminophthalide57319-65-075 % similar 5-Bromophthalide64169-34-260 % similar 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid4792-29-455 % similar 5-Cyanophthalide82104-74-355 % similar Phthalide87-41-255 % similar 5-Phenoxy-1(3H)-isobenzofuranone57830-14-554 % similar 2,6-Diaminoanthraquinone131-14-648 % similar Benzyl anthranilate82185-41-945 % similar

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

Same formula

4-Nitrostyrene100-13-0 β-Nitrostyrene102-96-5 3-(3-Pyridinyl)-2-propenoic acid1126-74-5 3-Methoxyphenyl isocyanate18908-07-1 trans-3-(3-Pyridyl)acrylic acid19337-97-4 3-Methylbenzo[D]oxazol-2(3H)-one21892-80-8 5,6-Dihydroxyindole3131-52-0 5-Hydroxyoxindole3416-18-0

Elsewhere

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