Β-LAPACHONE

The Lapachoone alpha, with the CAS registry number of 4707-33-9, is also known as 2, 2-Dimethyl-3, 4, 5, 10-tetrahydro-2H-naphtho[2, 3-b]pyran-5, 10-dione. This chemical's molecular formula is C₁₅H₁₄O₃ and molecular weight is 242.269860. What's more, its IUPAC name is 2, 2-Dimethyl-3, 4-dihydrobenzo[g]chromene-5, 10-dione.

Physical properties about Lapachoone alpha are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 139.68; (6)ACD/BCF (pH 7.4): 139.68; (7)ACD/KOC (pH 5.5): 1194.26; (8)ACD/KOC (pH 7.4): 1194.26; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 65.76 cm³; (15)Molar Volume: 193.5 cm³; (16)Polarizability: 26.07×10^-24 cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 165.5 °C; (20)Enthalpy of Vaporization: 62.01 kJ/mol; (21)Boiling Point: 372.9 °C at 760 mmHg; (22)Vapour Pressure: 9.31E-06 mmHg at 25 °C.

Preparation of Lapachoone alpha: this chemical is prepared by of 2, 2-Dimethyl-2H-benzo[g]chromene-5, 10-dione. The reaction needs reagent H₂. Meanwhile, it needs solvent Tetrahydrofuran and catalyst 10percent Pd/C. The reaction time is 4 hours with reaction pressure of 2844.3 Pa. The yield is about 97 %.

Uses of Lapachoone alpha: it is used to produce other chemicals. For example, it is used to produce 2, 2-Dimethyl-10-[(4-nitro-phenyl)-hydrazono]-2, 3, 4, 10-tetrahydro-benzo[g]chromen-5-one. This reaction needs reagent methanol. The reaction time is 10 minutes with reaction temperature of 20 °C. The yield is about 76 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c3c(C(=O)\C1=C2\OC(CC1)(C)C)cccc3
(2) InChI: InChI=1/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
(3) InChIKey: PJWHOPKRRBUSDH-UHFFFAOYAO