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7286-46-6

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Basic Information
CAS No.: 7286-46-6
Name: 4-DEOXY-D-GLUCOSE
Article Data: 3
Molecular Structure:
Molecular Structure of 7286-46-6 (4-DEOXY-D-GLUCOSE)
Formula: C6H12O5
Molecular Weight: 164.158
Synonyms: 4-Deoxy-D-xylo-hexose;4-DEOXY-α-D-GLUCOSE;
Density: 1.414 g/cm3
Boiling Point: 442.7 °C at 760 mmHg
Flash Point: 235.7 °C
Appearance: Off-White Low Melting Solid
PSA: 97.99000
LogP: -2.34960
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Specification

The D-xylo-Hexose, 4-deoxy-, with the CAS registry number 7286-46-6, has the systematic name of 4-deoxy-D-xylo-hexose. It is a kind of off-white low melting solid, and belongs to the following product categories: 13C & 2H Sugars; Carbohydrates & Derivatives. And the molecular formula of the chemical is C6H12O5. What's more, it is always used as a potential inhibitor for lactose synthase.

The characteristics of D-xylo-Hexose, 4-deoxy- are as followings: (1)ACD/LogP: -3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.18; (4)ACD/LogD (pH 7.4): -3.18; (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: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 36.04 cm3; (15)Molar Volume: 116 cm3; (16)Polarizability: 14.29×10-24cm3; (17)Surface Tension: 72.6 dyne/cm; (18)Density: 1.414 g/cm3; (19)Flash Point: 235.7 °C; (20)Enthalpy of Vaporization: 80.81 kJ/mol; (21)Boiling Point: 442.7 °C at 760 mmHg; (22)Vapour Pressure: 1.07E-09 mmHg at 25°C.      

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C[C@H](O)[C@@H](O)C[C@H](O)CO
(2)InChI: InChI=1/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h3-7,9-11H,1-2H2/t4-,5-,6-/m0/s1
(3)InChIKey: FRJOXJBNQDZEBI-ZLUOBGJFBR