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Griffonin

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Name

Griffonin

EINECS N/A
CAS No. 63492-69-3 Density 1.61 g/cm3
PSA 163.63000 LogP -3.08692
Solubility N/A Melting Point 271ºC (DEC.)
Formula C14H19NO8 Boiling Point 662.4 °C at 760 mmHg
Molecular Weight 329.307 Flash Point 354.4 °C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 63492-69-3 (Griffonin) Hazard Symbols N/A
Synonyms

Acetonitrile,[(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-,(2Z)- (9CI);Lithospermoside;NSC 290807;Acetonitrile,2-[(4R,5S,6S)-6-(β-D-glucopyranosyloxy)-4,5-dihydroxy-2-cyclohexen-1-ylidene]-,(2Z)-;

Article Data 1

Griffonin Specification

The Griffonin, with the CAS registry number 63492-69-3, is also known as Acetonitrile, (6-(β-D-glucopyranosyloxy)-4, 5-dihydroxy-2-cyclohexen-1-ylidene)-, (12, 4α, 5β, 6α)-(-)-. This chemical's molecular formula is C14H19NO8 and molecular weight is 329.3026. What's more, its systematic name is (2Z)-[(4R, 5S, 6S)-6-(β-L-glucopyranosyloxy)-4, 5-dihydroxycyclohex-2-en-1-ylidene]ethanenitrile.

Physical properties about Griffonin are: (1)ACD/LogP: -3.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -3.58; (4)ACD/LogD (pH 7.4): -3.58; (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: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 97.63 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 74.83 cm3; (15)Molar Volume: 204.1 cm3; (16)Polarizability: 29.66×10-24 cm3; (17)Surface Tension: 96 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 354.4 °C; (20)Enthalpy of Vaporization: 111.54 kJ/mol; (21)Boiling Point: 662.4 °C at 760 mmHg; (22)Vapour Pressure: 2.3E-20 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#C\C=C2\C=C/[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)CO
(2) InChI: InChI=1/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8+,9+,10+,11-,12+,13+,14-/m1/s1
(3) InChIKey: WIIDBJNWXCWLKF-KJJKFLCFBG

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