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Isosorbide (652-67-5)

Identification
Name:Isosorbide
Synonyms:1,4:3, 6-Dianhydro-D-glucitol;Hydronol;D-Glucitol, 1,4:3,6-dianhydro-;AT-101;Vascardin dinitrate;(1S,2S,5S,6R)-4,8-dioxabicyclo[3.3.0]octane-2,6-diol;Sorbid;(+)-D-Isosorbide;(1R,2S,5S,6R)-4,8-dioxabicyclo[3.3.0]octane-2,6-diol;Ismotic (TN);Devicoran;Glucitol, 1,4:3,6-dianhydro-, D-;Isosorbide (JP14/USP);D-Isosorbide;
CAS:652-67-5
EINECS: 211-492-3
Molecular Formula: C6H10O4
Molecular Weight: 146.14
InChI: InChI=1/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
Molecular Structure: (C6H10O4) 1,4:3, 6-Dianhydro-D-glucitol;Hydronol;D-Glucitol, 1,4:3,6-dianhydro-;AT-101;Vascardin dinitrate;(1S...
Properties
Flash Point: 372.1 ºC at 760 mmHg
Boiling Point: 372.1 ºC at 760 mmHg
Density:1.475 g/cm3
Refractive index:45 ° (C=5, H2O)
Alpha:42 º (C=3, H2O)
Solubility: Appearance:Yellow to Greenish Solidified Mass
Transport Information:25kgs
Hazard Symbols:UN NO.
Appearance:off-white to light yellow or beige crystal
Specification:

The Hydronol, with its CAS registry number 652-67-5, has the IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol. This is a kind of off-white to light yellow or beige crystal, and it is often used as the diuretic. When you swallow it, it will be harmful, and you should avoid contacting skin and eyes.

The characteristics of Hydronol are as follows: (1)ACD/LogP: -1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.75; (4)ACD/LogD (pH 7.4): -1.75; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.65; (8)ACD/KOC (pH 7.4): 2.65; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 36.92; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 32.11 cm3; (15)Molar Volume: 99 cm3; (16)Polarizability: 12.73×10-24 cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.475 g/cm3; (19)Flash Point: 178.8 °C; (20)Enthalpy of Vaporization: 71.64 kJ/mol; (21)Boiling Point: 372.1 °C at 760 mmHg; (22)Vapour Pressure: 4.71E-07 mmHg at 25°C; (23)Exact Mass: 146.057909; (24)MonoIsotopic Mass: 146.057909; (25)Topological Polar Surface Area: 58.9; (26)Heavy Atom Count: 10; (27)Complexity: 122.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1C(C2C(O1)C(CO2)O)O
(2)Isomeric SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O
(3)InChI: InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
(4)InChIKey: KLDXJTOLSGUMSJ-JGWLITMVSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 13600mg/kg (13600mg/kg)   Drugs in Japan Vol. 6, Pg. 71, 1982.
mouse LD50 intravenous 6870mg/kg (6870mg/kg) BRAIN AND COVERINGS: CHANGES IN CEREBRAL SPINAL FLUID Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 15, 1969.
mouse LD50 oral 289mg/kg (289mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 187, 1969.
rat LD50 intravenous 11gm/kg (11000mg/kg)   Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 64(4), Pg. 158S, 1968.
rat LD50 oral 24150mg/kg (24150mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 3, Pg. 15, 1969.

Flash Point: 372.1 ºC at 760 mmHg
Storage Temperature: Refrigerator
Sensitive: Hygroscopic
Color: CRYSTALS
Usage:Reagent used to prepare detergents, cleansers, cosmetics, agrochemicals and vasodilators.
Safety Data
 

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