| Specification: |
This chemical is called 2-Pyridinylmethyl beta-D-glucopyranoside, and its systematic name is pyridin-2-ylmethyl β-D-glucopyranoside. With the molecular formula C12H17NO6, its molecular weight is 271.27. The CAS registry number of this chemical is 679412-99-8.
Other characteristics of the 2-Pyridinylmethyl beta-D-glucopyranoside can be summarised as followings: (1)ACD/LogP: -1.91; (2)# of Rule of 5 Violations: 0; (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): 2; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 112.27 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 64.433 cm3; (15)Molar Volume: 184.662 cm3; (16)Polarizability: 25.543×10-24cm3; (17)Surface Tension: 77.954 dyne/cm; (18)Density: 1.469 g/cm3; (19)Flash Point: 252.869 °C; (20)Enthalpy of Vaporization: 80.236 kJ/mol; (21)Boiling Point: 494.507 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC[C@H]2O[C@@H](OCc1ccccn1)[C@H](O)[C@@H](O)[C@@H]2O
(2)InChI: InChI=1/C12H17NO6/c14-5-8-9(15)10(16)11(17)12(19-8)18-6-7-3-1-2-4-13-7/h1-4,8-12,14-17H,5-6H2/t8-,9-,10+,11-,12-/m1/s1
(3)InChIKey: RPWCULSOCKDHSN-RMPHRYRLBG
(4)Std. InChI: InChI=1S/C12H17NO6/c14-5-8-9(15)10(16)11(17)12(19-8)18-6-7-3-1-2-4-13-7/h1-4,8-12,14-17H,5-6H2/t8-,9-,10+,11-,12-/m1/s1
(5)Std. InChIKey: RPWCULSOCKDHSN-RMPHRYRLSA-N
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