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Lithospermic acid B
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Name

Lithospermic acid B

 EINECS N/A
CAS No. 121521-90-2 Density 1.638 g/cm3
PSA 278.04000 LogP 3.33450
Solubility N/A Melting Point 98-110 °C
Formula C36H30O16 Boiling Point 1020.272 °C at 760 mmHg
Molecular Weight 718.625 Flash Point 322.098 °C
Transport Information N/A Appearance Yellow solid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 121521-90-2 (lithospermic acid B) Hazard Symbols N/A
Synonyms

3-Benzofurancarboxylicacid,4-[(1E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-,3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, (2S,3S)- (9CI);3-Benzofurancarboxylic acid,4-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-,3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, [2S-[2a,3b(S*),4[E(S*)]]]-;Dan Shen Suan B;Danfensuan B;

Article Data 1

Lithospermic acid B Specification

The CAS register number of Lithospermic acid B is 121521-90-2. It also can be called as 3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethyl) 4-(3-(1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxo-1-propenyl)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylate (2S-(2alpha,3beta(S*),4(E(S*))))- and the IUPAC name about this chemical is (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)-1-hydroxy-1-oxopropan-2-yl]oxycarbonyl-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid. The molecular formula about this chemical is C36H30O16 and the molecular weight is 718.61.

Physical properties about Lithospermic acid B are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.52; (4)ACD/LogD (pH 7.4): -2.61; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 179.04Å2; (13)Index of Refraction: 1.739; (14)Molar Refractivity: 176.83 cm3; (15)Molar Volume: 438.7 cm3; (16)Polarizability: 70.1x10-24cm3; (17)Surface Tension: 96.3 dyne/cm; (18)Enthalpy of Vaporization: 156.11 kJ/mol; (19)Boiling Point: 1020.3 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](OC(=O)\C=C\c2ccc(O)c3O[C@H](c1ccc(O)c(O)c1)[C@H](c23)C(=O)O[C@@H](C(=O)O)Cc4ccc(O)c(O)c4)Cc5ccc(O)c(O)c5
(2)InChI: InChI=1/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
(3)InChIKey: SNKFFCBZYFGCQN-VWUOOIFGBX
(4)Std. InChI: InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
(5)Std. InChIKey: SNKFFCBZYFGCQN-VWUOOIFGSA-N

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