3-Amino-4-(butylamino)-2H-1-benzopyran-2-one

HCID 42998

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Basic information

CAS: 59288-11-8
Standard SMILES: CCCCNc1c(N)c(=O)oc2ccccc12
InChIKey: IBRXTMRWTXOILF-UHFFFAOYSA-N
Molecular formula: C13H16N2O2
Average molar mass: 232.28 g/mol
Monoisotopic mass: 232.12117776

Names & identifiers

Preferred name: 3-Amino-4-(butylamino)-2H-1-benzopyran-2-one
IUPAC: 3-amino-4-(butylamino)chromen-2-one
English name: 3-amino-4-(butylamino)-2H-chromen-2-one
Molecular formula: C13H16N2O2
Molecular weight: 232.27834

Names & synonyms

59288-11-8COUMARIN, 3-AMINO-4-BUTYLAMINO-3-Amino-4-(butylamino)-2H-1-benzopyran-2-oneDTXSID80208007RefChem:1067309DTXCID601304983-amino-4-(butylamino)chromen-2-one3-amino-4-(butylamino)-2H-chromen-2-one3-Amino-4-butylaminocoumarinBRN 1645047AKOS000636017ST50006650

Show more names

AB00074759-01AH-262/31958005

Database identifiers

CAS: 59288-11-8
PubChem CID: 42998
DTXSID: DTXSID80208007
Nikkaji: J67.654C

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 64.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 325

Chemistry & industry

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