Basic information
- Name:
Benzenepropanoic acid, a-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-,(aR)-
- Superlist Name:
- Salvianolic acid
- CAS No.:
96574-01-5
- Molecular Structure:
![Molecular Structure of 96574-01-5 (Benzenepropanoic acid, a-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-,(aR)-)](http://www.lookchem.com/300w/2010/0625/96574-01-5.jpg)
- Formula:
- C26H22O10
- Molecular Weight:
- 494.45
- Synonyms:
- Benzenepropanoicacid, a-[[(2E)-3-[2-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,(aR)- (9CI);Benzenepropanoic acid,a-[[3-[2-[2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,[R-(E,E)]-;(+)-Salvianolic acid A;Dan phenolic acid A;Salvianolic acid A;
- Density:
- 1.58 g/cm3
- Melting Point:
- 164-167°C
- Boiling Point:
- 858.7 °C at 760 mmHg
- Flash Point:
- 292.9 °C
- Appearance:
- yellow solid
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Specification
The Salvianolic acid, with CAS registry number 96574-01-5, has the systematic name of (2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-{2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl}prop-2-enoyl]oxy}propanoic acid. Besides this, it is also called benzenepropanoic acid, α-[[(2E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, (alphaR)-. And the chemical formula of this chemical is C26H22O10.
Physical properties of Salvianolic acid: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 1.73; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 107.98 Å2; (13)Index of Refraction: 1.789; (14)Molar Refractivity: 132.5 cm3; (15)Molar Volume: 312.9 cm3; (16)Polarizability: 52.53×10-24cm3; (17)Surface Tension: 92.5 dyne/cm; (18)Enthalpy of Vaporization: 130.75 kJ/mol; (19)Vapour Pressure: 2.04E-31 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2\C=C\c1ccc(O)c(O)c1)Cc3ccc(O)c(O)c3
(2)InChI: InChI=1/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
(3)InChIKey: YMGFTDKNIWPMGF-UCPJVGPRBR
(4)Std. InChI: InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1
(5)Std. InChIKey: YMGFTDKNIWPMGF-UCPJVGPRSA-N