4-hydroxy-3-(3-methylbut-2-en-1-yl)-1,2-dihydronaphthalene-1,2-dione

• ChemBase ID: 128020
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: CC(=CCC1=C(c2ccccc2C(=O)C1=O)O)C
• Canonical SMILES: CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C
• InChI: InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3
• InChIKey: CWPGNVFCJOPXFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(3-methylbut-2-en-1-yl)-1,2-dihydronaphthalene-1,2-dione
• IUPAC Traditional name: lapachol
• Synonyms: Lapachol

Database IDs

• CAS Number: 84-79-7
• PubChem SID: 162222336
• PubChem CID: 3884
• CHEMBL: 15193
• Unique Ingredient Identifier: B221938VB6
• Wikipedia Title: Lapachol

CALCULATED PROPERTIES

• Acid pKa: 6.627881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0322924
• LogD (pH = 7.4): 2.227305
• Log P: 3.0634484
• Molar Refractivity: 71.616 cm^3
• Polarizability: 26.492031 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow crystals
• Melting Point: 140°C