β-D-glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate supplier

Name
BENZYL 2-ACETAMIDO-2-DEOXY-3,4,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSIDE
EINECS
CAS No. 13343-66-3
Article Data31
CAS DataBase
Density 1.267 g/cm³
Solubility
Melting Point
Formula C₂₁H₂₇NO₉
Boiling Point 586.955 °C at 760 mmHg
Molecular Weight 437.447
Flash Point 308.779 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Glucopyranoside,benzyl 2-acetamido-2-deoxy-, 3,4,6-triacetate, b-D- (6CI,8CI);Benzyl-2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-b-D-glucopyranoside;β-D-glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate;Benzyl 2-acetamido-2-deoxy-3,4,6-tri-o-acetyl-β-D-glucopyranoside;
PSA 126.46000
LogP 1.25020

β-D-glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate Specification

The β-D-glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate, with the CAS registry number 13343-66-3, has the systematic name of benzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-β-D-glucopyranoside. And the molecular formula of the chemical is C₂₁H₂₇NO₉.

The characteristics of β-D-glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate are as followings: (1)ACD/LogP: 1.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 25; (6)ACD/BCF (pH 7.4): 25; (7)ACD/KOC (pH 5.5): 345; (8)ACD/KOC (pH 7.4): 345; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 126.46 Å²; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 106.878 cm³; (15)Molar Volume: 345.169 cm³; (16)Polarizability: 42.37×10^-24cm³; (17)Surface Tension: 49.516 dyne/cm; (18)Density: 1.267 g/cm³; (19)Flash Point: 308.779 °C; (20)Enthalpy of Vaporization: 87.65 kJ/mol; (21)Boiling Point: 586.955 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)OC[C@H]2O[C@@H](OCc1ccccc1)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O
(2)InChI: InChI=1/C21H27NO9/c1-12(23)22-18-20(30-15(4)26)19(29-14(3)25)17(11-27-13(2)24)31-21(18)28-10-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3,(H,22,23)/t17-,18-,19-,20-,21-/m1/s1
(3)InChIKey: IDEBBPWXWFHKBU-PFAUGDHABA

Product Name

BENZYL 2-ACETAMIDO-2-DEOXY-3,4,6-TRI-O-ACETYL-BETA-D-GLUCOPYRANOSIDE

β-D-glucopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3,4,6-triacetate Specification

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