3-Indolylmethyl glucosinolate supplier

Name
glucobrassicin
EINECS
CAS No. 4356-52-9
Density 1.808 g/cm³
Solubility
Melting Point 149-150 °C
Formula C₁₆H₂₀N₂O₉S₂
Boiling Point
Molecular Weight 447.4606
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 11013-70-0;3-Indolylmethylglucosinolate;31015-05-1;3-[[N-sulfooxy-C-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-carbonimidoyl]methyl]-1H-indole;3-IMG;Glucobrassicin;beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-1H-indole-3-ethanimidate);a-D-Glucopyranose,1-thio-,1-[N-(sulfooxy)- 1H-indole-3-ethanimidate];
PSA 215.58000
LogP 0.45720

3-Indolylmethyl glucosinolate Specification

The 3-Indolylmethyl glucosinolate, with CAS registry number 4356-52-9, has the systematic name of 1-S-[(1Z)-2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-D-glucopyranose. Besides this, it is also called 3-Indolylmethyl glucosinolate. This chemical is isolated from Brussels sprouts. And the chemical formula of this chemical is C₁₆H₂₀N₂O₉S₂.

Physical properties of 3-Indolylmethyl glucosinolate: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (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: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 215.58 Å²; (13)Index of Refraction: 1.733; (14)Molar Refractivity: 99.347 cm³; (15)Molar Volume: 248.105 cm³; (16)Polarizability: 39.384×10^-24cm³; (17)Surface Tension: 81.105 dyne/cm; (18)Density: 1.808 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O\N=C(/SC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)Cc3c2ccccc2nc3
(2)InChI: InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16?/m1/s1
(3)InChIKey: DNDNWOWHUWNBCK-NLDOEYRLBS
(4)Std. InChI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16?/m1/s1
(5)Std. InChIKey: DNDNWOWHUWNBCK-NLDOEYRLSA-N

Product Name

glucobrassicin

3-Indolylmethyl glucosinolate Specification

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