Basic information
- CAS
3343-38-2- Standard SMILES
CC(C)CCC1=C(O)c2ccccc2C(=O)C1=O- InChIKey
CBIBTBSDPZSTOE-UHFFFAOYSA-N- Molecular formula
- C15H16O3
- Average molar mass
- 244.28 g/mol
- Monoisotopic mass
- 244.10994437
Names & identifiers
- Preferred name
- Hydrolapachol
- IUPAC
- 4-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione
- English name
- 2-Isopentyl-3-hydroxy-1,4-naphthoquinone
- Molecular formula
- C15H16O3
- Molecular weight
- 244.29
Names & synonyms
Hydrolapachol3343-38-24-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione2-hydroxy-3-isopentylnaphthalene-1,4-dione1,4-Naphthalenedione, 2-hydroxy-3-(3-methylbutyl)-CHEMBL1557711,4-Naphthoquinone, 2-hydroxy-3-isopentyl-4-Hydroxy-3-isopentylnaphthalene-1,2-dioneNSC 266952-Hydroxy-3-(3-methylbutyl)-1,4-naphthoquinone1, 2-hydroxy-3-isopentyl-orb1740059
Show more names
2-Isopentyl-3-hydroxy-1,4-naphthoquinone2-Hydroxy-3-isopentyl-1,4-naphthoquinone2-Hydroxy-3-(3-methylbutyl)-1,4-naphthalenedione
SCHEMBL27700693DTXSID40955060CBIBTBSDPZSTOE-UHFFFAOYSA-NGLXC-20753NSC266951, 2-hydroxy-3-(3-methylbutyl)-BDBM50523217NSC-26695
Database identifiers
- CAS
3343-38-2- PubChem CID
- 76864
- DTXSID
DTXSID40955060- ChEMBL
CHEMBL155771- Nikkaji
- J103.109K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 393
Physicochemical properties
- Melting point
- 93.5 · 93.5-94.5 °C
- Boiling point
- 382.7 · 382.7±42.0 °C(Predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Predicted)
- pka
- 5.11 · 5.11±0.10(Predicted)
Chemistry & industry
Suppliers2 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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