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70956-02-4

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Basic Information
CAS No.: 70956-02-4
Name: 1-Deoxynojirimycin
Molecular Structure:
Molecular Structure of 70956-02-4 (1-Deoxynojirimycin)
Formula: C6H13NO4
Molecular Weight: 163.1717
Density: 1.456g/cm3
Boiling Point: 361.1 °C at 760 mmHg
Flash Point: 197.3 °C
PSA: 92.95000
LogP: -2.63800
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Specification

The 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-, with CAS registry number 70956-02-4, has the systematic name of (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol. Besides this, it is also called 1,5-Dideoxy-1,5-imino-D-glucitol. And the chemical formula of this chemical is C6H13NO4.

Physical properties of 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-: (1)ACD/LogP: -2.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.55; (4)ACD/LogD (pH 7.4): -2.85; (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: 5; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 40.16 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 37.4 cm3; (15)Molar Volume: 112 cm3; (16)Polarizability: 14.82×10-24cm3; (17)Surface Tension: 61.9 dyne/cm; (18)Density: 1.456 g/cm3; (19)Flash Point: 197.3 °C; (20)Enthalpy of Vaporization: 70.25 kJ/mol; (21)Boiling Point: 361.1 °C at 760 mmHg; (22)Vapour Pressure: 1.13E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]1[C@H](NC[C@H](O)[C@H]1O)CO
(2)InChI: InChI=1/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
(3)InChIKey: LXBIFEVIBLOUGU-JGWLITMVBT
(4)Std. InChI: InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
(5)Std. InChIKey: LXBIFEVIBLOUGU-JGWLITMVSA-N