CAS No.21085-72-3,ACETOBROMO-ALPHA-D-GLUCURONIC ACID METHYL ESTER Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	21085-72-3
Name:	ACETOBROMO-ALPHA-D-GLUCURONIC ACID METHYL ESTER
Article Data:	67

Formula:	C₁₃H₁₇BrO₉
Molecular Weight:	397.177
Synonyms:	Glucopyranuronicacid, 1-bromo-1-deoxy-, methyl ester, triacetate, a-D- (8CI);Glucuronic acid, 1-bromo-1-deoxy-, methylester, 2,3,4-triacetate (6CI);a-D-Glucopyranuronic acid, 1-bromo-1-deoxy-, methyl ester, triacetate(9CI);Acetobromo-a-D-glucuronic acid methyl ester;Methyl (tri-O-acetyl-a-D-glucopyranosylbromide)uronate;Methyl 1-bromo-1-deoxy-2,3,4-tri-O-acetyl-a-D-glucopyranuronate;Methyl2,3,4-tri-O-acetyl-1-bromo-1-deoxy-a-D-glucopyranosyluronate;Methyl 2,3,4-tri-O-acetyl-1-bromo-1-deoxy-a-D-glucopyranuranate;Methyl2,3,4-tri-O-acetyl-a-bromoglucuronate;Methyl acetobromoglucuronate;Methyl a-acetobromglucuronate;Methyl a-acetobromoglucuronate;
EINECS:	244-203-4
Density:	1.52g/cm³
Melting Point:	80-110°C(lit.)
Boiling Point:	388.6 °C at 760 mmHg
Flash Point:	188.8 °C
Appearance:	White Crystalline Solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25
PSA:	114.43000
LogP:	0.07430

Raw Materials

63-29-6

108-24-7

Downstream Products

Total:98 Page 1 of 3 1 2 3 Next>>

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Specification

The α-D-Glucopyranuronic acid,1-bromo-1-deoxy-, methyl ester, 2,3,4-triacetate, with CAS registry number 21085-72-3, belongs to the following product categories: (1)13C & 2H Sugars; (2)Carbohydrates & Derivatives. It has the systematic name of methyl 2,3,4-tri-O-acetyl-alpha-D-glucopyranosyluronate bromide. This chemical is a kind of white crystalline solid. And it should be stored at the temperature of −20°C. When use it, do not breathe dust and avoid contact with skin and eyes.

Physical properties of α-D-Glucopyranuronic acid,1-bromo-1-deoxy-, methyl ester, 2,3,4-triacetate: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.2; (4)ACD/LogD (pH 7.4): 2.2; (5)ACD/BCF (pH 5.5): 27.85; (6)ACD/BCF (pH 7.4): 27.85; (7)ACD/KOC (pH 5.5): 376.53; (8)ACD/KOC (pH 7.4): 376.53; (9)#H bond acceptors: 9; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 114.43 Å²; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 76.97 cm³; (15)Molar Volume: 259.7 cm³; (16)Polarizability: 30.51×10^-24cm³; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.52 g/cm³; (19)Flash Point: 188.8 °C; (20)Enthalpy of Vaporization: 63.79 kJ/mol; (21)Boiling Point: 388.6 °C at 760 mmHg; (22)Vapour Pressure: 3.02E-06 mmHg at 25°C.

Preparation: this chemical can be prepared by tetra-O-acetyl-a-D-galactopyraνronic acid methyl ester. This reaction will need reagents hydrogen bromide, acetic acid.

You can still convert the following datas into molecular structure:
(1)SMILES: Br[C@H]1O[C@H](C(=O)OC)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C
(2)InChI: InChI=1/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
(3)InChIKey: GWTNLHGTLIBHHZ-SVNGYHJRBD
(4)Std. InChI: InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
(5)Std. InChIKey: GWTNLHGTLIBHHZ-SVNGYHJRSA-N