Isolapachol
Basic information
- CAS
4042-39-1- Standard SMILES
CC(C)/C=C/C1=C(O)c2ccccc2C(=O)C1=O- InChIKey
WRHNDZLGEDCHHD-BQYQJAHWSA-N- Molecular formula
- C15H14O3
- Average molar mass
- 242.27 g/mol
- Monoisotopic mass
- 242.0942943
Names & identifiers
- Preferred name
- Isolapachol
- IUPAC
- 4-hydroxy-3-[(E)-3-methylbut-1-enyl]naphthalene-1,2-dione
- English name
- 2-Hydroxy-3-(3-methyl-1-butenyl)-1,4-naphthoquinone
- Molecular formula
- C15H14O3
- Molecular weight
- 242.27
Names & synonyms
Isolapachol4042-39-1DTXSID604187881,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-1-butenyl)-1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-1-butenyl)-RefChem:149459DTXCID10369635FHECNCZIYPTBRB-BQYQJAHWSA-NNSC629755CHEMBL627182-Hydroxy-3-(3-methyl-1-butenyl)-1,4-naphthoquinoneSCHEMBL9444202
Show more names
2-Hydroxy-3-(3-methyl-1-butenyl)-1,4-naphthalenedione
NSC92200BDBM50523229NSC-92200NSC-6297551, 2-hydroxy-3-(3-methyl-1-butenyl)-NS001140412-Hydroxy-3-[(1E)-3-methylbut-1-enyl]naphthoquinone2-Hydroxy-3-[(1E)-3-methyl-1-butenyl]naphthoquinone #
Database identifiers
- CAS
4042-39-1- PubChem CID
- 5376552
- DTXSID
DTXSID60418788- ChEMBL
CHEMBL62718- Nikkaji
- J13.482A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Melting point
- 76 · 76-77 °C
- Boiling point
- 397.658 · 397.658±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.311 · 1.311±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.98 · 5.98
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Related reactions
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Compound notes
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