7-((3-Aminophenyl)ethynyl)chroman-4-one
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Basic information
- CAS
1251032-97-9- Standard SMILES
Nc1cccc(C#Cc2ccc3c(c2)OCCC3=O)c1- InChIKey
MAJPFCYXZUVUJK-UHFFFAOYSA-N- Molecular formula
- C17H13NO2
- Average molar mass
- 263.29 g/mol
- Monoisotopic mass
- 263.09462866
Names & identifiers
- Preferred name
- 7-((3-Aminophenyl)ethynyl)chroman-4-one
- IUPAC
- 7-[2-(3-aminophenyl)ethynyl]-2,3-dihydrochromen-4-one
- English name
- 7-(3-Amino-phenylethynyl)-chroman-4-one
- Molecular formula
- C17H13NO2
- Molecular weight
- 263.29
Names & synonyms
7-((3-Aminophenyl)ethynyl)chroman-4-one1251032-97-97-[2-(3-aminophenyl)ethynyl]-3,4-dihydro-2H-1-benzopyran-4-one7-(3-Amino-phenylethynyl)-chroman-4-one4H-1-Benzopyran-4-one, 7-[2-(3-aminophenyl)ethynyl]-2,3-dihydro-
Database identifiers
- CAS
1251032-97-9- PubChem CID
- 72206824
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Boiling point
- 518.6 · 518.6±50.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 3.75 · 3.75±0.10(Predicted)
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Compound notes
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