MARVIN SKETCH

THE MERCK INDEX

Monograph number: 2887

Title: Datiscetin.
CAS Registry number: [480-15- 9]
CAS name(s): 3,5,7-Trihydroxy-2-(2-hydroxyphen yl)-4 H- 1-benzopyran-4-one; 2prime,3,5,7-
tetrahydroxyflavone
Additional name(s): 2prime-hydroxycrysidenolon 1493
Molecular formula: C15H10O6
Molecular weight: Percent Composition: C 62.94%, H 3.52%, O 33.54%
Literature references: Cleavage product of datiscin: Stenhouse, Ann. 98, 166 (1856). From roots of Datisca
can nabina L., Datiscaceae: Marchlewski, Biochem. Z. 3, 286 (1907). Structure: Leskiewicz, Marchlewski,
Ber. 47, 1599 (1914). Synthesis: Kalf, Robinson, J. Chem. Soc. 127, 1968 (1925); Simpson, Wally, ibid.
1955, 1666.
Properties: Pale yellow needles from alc, mp 271degrees .
uv max (96% alc): 264.0 , 375.0 nm (log epsi 4.265, 4.005) . Sol in alcohol, ether, other organic solvents;
practically insol in water. Sol in al kaline solns with yellow
Melting Point: 271℃
UV Maxima: 264.0; 375.0

HO

HO O

OH

OH O
CHEMDRAW
 (
(5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyfuran-
2(5H)-one
Boiling Point: 779,24 [K]
Melting Point: 471,23 [K]
Critical Temp: 858,34 [K]
Critical Pres: 61,32 [Bar]
Critical Vol: 410,5 [cm3/mol]
Gibbs Energy: -789 [kJ/mol]
Log P: -3,36
(S)-5-((S)-1,2-dihydroxyethyl)furan-2(5H)-one MR: 36,61 [cm3/mol]
Boiling Point: 584,92 [K] Henry's Law: 15,41
Melting Point: 324,55 [K] Heat of Form: -991,01 [kJ/mol]
Critical Temp: 774,2 [K] tPSA: 107.22
Critical Pres: 48,83 [Bar] CLogP: -1.7599
Critical Vol: 372,5 [cm3/mol] CMR: 3.6346
Gibbs Energy: -496,1 [kJ/mol]
Log P: -0,85
MR: 34,03 [cm3/mol]
Henry's Law: 8,33
Heat of Form: -663,61 [kJ/mol]
tPSA: 66.76
CLogP: -2.95925
CMR: 3.3284
 CHEMSKETCH

{(1R,2R)-3-oxo-2-[(1Z)-prop-1-en-1- Formula Weight = 286.2363

yloxy]cyclopentyl}acetic acid Composition = C(62.94%) H(3.52%)
O(33.54%)
Molar Refractivity = 71.43 ± 0.3 cm3
Molar Volume = 169.5 ± 3.0 cm3
CH3 Parachor = 534.6 ± 6.0 cm3
Index of Refraction = 1.784 ± 0.02
O Surface Tension = 98.9 ± 3.0 dyne/cm
O Density = 1.688 ± 0.06 g/cm3
Dielectric Constant = Not available
Polarizability = 28.32 ± 0.5 10-24cm3
Monoisotopic Mass = 286.047738 Da
Nominal Mass = 286 Da
HO Average Mass = 286.2363 Da
O

2-[(2,3-dimethylphenyl)amino]benzoic acid
Molecular Formula = C10H14O4
Formula Weight = 198.21576 O
Composition = C(60.59%) H(7.12%)
O(32.29%)
Molar Refractivity = 49.67 ± 0.4 cm3 OH
Molar Volume = 167.8 ± 5.0 cm3
Parachor = 432.1 ± 6.0 cm3 NH CH3
Index of Refraction = 1.503 ± 0.03
Surface Tension = 43.9 ± 5.0 dyne/cm H3C
Density = 1.18 ± 0.1 g/cm3
Dielectric Constant = Not available Molecular Formula = C15H15NO2
Polarizability = 19.69 ± 0.5 10-24cm3 Formula Weight = 241.2851
Monoisotopic Mass = 198.089209 Da Composition = C(74.67%) H(6.27%)
Nominal Mass = 198 Da N(5.81%) O(13.26%)
Average Mass = 198.2158 Da Molar Refractivity = 72.20 ± 0.3 cm3
Molar Volume = 200.5 ± 3.0 cm3
Parachor = 538.0 ± 4.0 cm3
Index of Refraction = 1.639 ± 0.02
1,2-dihydroxyanthracene-9,10-dione Surface Tension = 51.7 ± 3.0 dyne/cm
Density = 1.203 ± 0.06 g/cm3
OH Dielectric Constant = Not available
Polarizability = 28.62 ± 0.5 10-24cm3
Monoisotopic Mass = 241.110279 Da
HO O Nominal Mass = 241 Da
Average Mass = 241.2851 Da
OH
OH O
(2E)-2-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)-
1,2-dihydro-3H-indol-3-one
Molecular Formula = C15H10O6
 H
O
N

N
O
H

Molecular Formula = C16H10N2O2

Formula Weight = 262.2628
Composition = C(73.27%) H(3.84%)
N(10.68%) O(12.20%)
Molar Refractivity = 72.22 ± 0.3 cm3
Molar Volume = 185.0 ± 3.0 cm3
Parachor = 522.1 ± 6.0 cm3
Index of Refraction = 1.709 ± 0.02
Surface Tension = 63.4 ± 3.0 dyne/cm
Density = 1.417 ± 0.06 g/cm3
Dielectric Constant = Not available
Polarizability = 28.63 ± 0.5 10-24cm3
Monoisotopic Mass = 262.074228 Da
Nominal Mass = 262 Da
Average Mass = 262.2628 Da

1,2-dihydroxyanthracene-9,10-dione

O OH
OH

Molecular Formula = C15H10O6

Formula Weight = 286.2363
Composition = C(62.94%) H(3.52%)
O(33.54%)
Molar Refractivity = 71.43 ± 0.3 cm3
Molar Volume = 169.5 ± 3.0 cm3
Parachor = 534.6 ± 6.0 cm3
Index of Refraction = 1.784 ± 0.02
Surface Tension = 98.9 ± 3.0 dyne/cm
Density = 1.688 ± 0.06 g/cm3
Dielectric Constant = Not available
Polarizability = 28.32 ± 0.5 10-24cm3
Monoisotopic Mass = 286.047738 Da
Nominal Mass = 286 Da
Average Mass = 286.2363 Da