Basic information
- CAS
59288-12-9- Standard SMILES
Nc1c(NCc2ccccc2)c2ccccc2oc1=O- InChIKey
RPFFYWMEJGBBDE-UHFFFAOYSA-N- Molecular formula
- C16H14N2O2
- Average molar mass
- 266.29 g/mol
- Monoisotopic mass
- 266.10552769
Names & identifiers
- Preferred name
- 3-Amino-4-benzylaminocoumarin
- IUPAC
- 3-amino-4-(benzylamino)chromen-2-one
- English name
- 3-amino-4-(benzylamino)-2H-chromen-2-one
- Molecular formula
- C16H14N2O2
- Molecular weight
- 266.29
Names & synonyms
3-Amino-4-benzylaminocoumarin59288-12-93-amino-4-(benzylamino)-2H-chromen-2-oneCOUMARIN, 3-AMINO-4-BENZYLAMINO-3-Amino-4-(benzylamino)-2H-1-benzopyran-2-one3-amino-4-(benzylamino)chromen-2-oneBRN 1649113Oprea1_432266Oprea1_855528MLS000058891CHEMBL1415707SCHEMBL21675981
Show more names
2H-1-Benzopyran-2-one, 3-amino-4-[(phenylmethyl)amino]-
DTXSID40208008HMS2453D06AKOS000480346SMR000069460AH-262/31958007SR-01000390142SR-01000390142-1F0349-4054
Database identifiers
- CAS
59288-12-9- PubChem CID
- 42999
- DTXSID
DTXSID40208008- ChEMBL
CHEMBL1415707- Nikkaji
- J67.653E
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 399
Physicochemical properties
- Melting point
- 93 · 93-94 °C(Solv: benzene (71-43-2); hexane (110-54-3))
- Boiling point
- 477.7 · 477.7±45.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 4.27 · 4.27±0.20(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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