Nigracin supplier | CasNO.18463-25-7

Name
Nigracin
EINECS
CAS No. 18463-25-7
Density 1.485 g/cm³
Solubility
Melting Point
Formula C₂₀H₂₂O₉
Boiling Point 677.6 °C at 760 mmHg
Molecular Weight 406.389
Flash Point 241 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms NightshadeThis heading is used only when the specific taxonomycannot be established from the original documentNigracin;Xylosmoside;beta-D-Glucopyranoside, 4-hydroxy-2-(hydroxymethyl)phenyl, 6-benzoate;Poliothrysoside;[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate;Glucopyranoside, alpha,4-dihydroxy-o-tolyl, 6-benzoate;Poliothyrsoside;a-D-Glucopyranoside,4-hydroxy-2-(hydroxymethyl) phenyl,6-benzoate;
PSA 145.91000
LogP -0.07210

Nigracin Specification

The Nigracin is an organic compound with the formula C₂₀H₂₂O₉. The IUPAC name of this chemical is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate. With the CAS registry number 18463-25-7, it is also named as Poliothrysoside.

Physical properties about Nigracin are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 5.01; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 110.33; (8)ACD/KOC (pH 7.4): 110.01; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 90.91 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 100.1 cm³; (15)Molar Volume: 273.5 cm³; (16)Polarizability: 39.68×10^-24cm³; (17)Surface Tension: 69.2 dyne/cm; (18)Density: 1.485 g/cm³; (19)Flash Point: 241 °C; (20)Enthalpy of Vaporization: 104.49 kJ/mol; (21)Boiling Point: 677.6 °C at 760 mmHg; (22)Vapour Pressure: 2.73E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@H]2O[C@@H](Oc1c(cc(O)cc1)CO)[C@H](O)[C@@H](O)[C@@H]2O)c3ccccc3
(2)InChI: InChI=1/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
(3)InChIKey: FLROYCKIIJCTDY-BFMVXSJEBN
(4)Std. InChI: InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1
(5)Std. InChIKey: FLROYCKIIJCTDY-BFMVXSJESA-N

Product Name

Nigracin

Nigracin Specification

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