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642-83-1

Basic Information
CAS No.: 642-83-1
Name: Aceglatone
Article Data: 4
Molecular Structure:
Molecular Structure of 642-83-1 (Aceglatone)
Formula: C10H10 O8
Molecular Weight: 258.185
Synonyms: Glucaricacid, 1,4:6,3-dilactone, diacetate (7CI); Glucaric acid, di-g-lactone, diacetate, D- (8CI);Furo[3,2-b]furan, D-glucaric acid deriv.; 2,5-Di-O-acetyl-D-glucaro-(1®4:6®3)-dilactone; 2,5-di-O-Acetyl-D-glucosaccharo-(1®4:6®3)-dilactone; Aceglatone; Glucaro-(1®4:6®3)-dilactone diacetate; Glucaron;O2,O5-diacetylglucaric acid 1,4:6,3-dilactone
Density: 1.49
Melting Point: 185-186° (Hirasaka)
Boiling Point: 490°C at 760 mmHg
Flash Point: 224°C
PSA: 105.20000
LogP: -1.29940
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    Molecular structure of Aceglatone (CAS NO.642-83-1) is: Product Name: Aceglatone CAS Registry Number: 642-83-1 IUPAC Name: (6-acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) Acetate Molecular Weight: 258.1816 [g/mol] Mole

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Chemistry

Molecular structure of Aceglatone (CAS NO.642-83-1) is:

Product Name: Aceglatone
CAS Registry Number: 642-83-1
IUPAC Name: (6-acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) Acetate
Molecular Weight: 258.1816 [g/mol]  
Molecular Formula: C10H10O8  
XLogP3-AA: -0.4  
H-Bond Donor: 0  
H-Bond Acceptor: 8
Index of Refraction: 1.511 
Molar Refractivity: 51.59 cm3 
Molar Volume: 172.2 cm3
Surface Tension: 53.3 dyne/cm 
Density: 1.49 g/cm3 
Flash Point: 224 °C 
Enthalpy of Vaporization: 75.65 kJ/mol 
Boiling Point: 490 °C at 760 mmHg
Vapour Pressure: 9.48E-10 mmHg at 25 °C 
Classification Code: Drug / Therapeutic Agent
Canonical SMILES: CC(=O)OC1C2C(C(C(=O)O2)OC(=O)C)OC1=O
InChI: InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3 
InChIKey: ZOZKYEHVNDEUCO-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 5800mg/kg (5800mg/kg)   Drugs in Japan Vol. 6, Pg. 14, 1982.
mouse LD50 oral > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. 6, Pg. 14, 1982.
mouse LD50 subcutaneous > 20gm/kg (20000mg/kg)   Drugs in Japan Vol. 6, Pg. 14, 1982.
rat LD50 intraperitoneal 6100mg/kg (6100mg/kg)   "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals", 11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989Vol. 11, Pg. 5, 1989.
rat LD50 oral > 10gm/kg (10000mg/kg)   Drugs in Japan Vol. 6, Pg. 14, 1982.
rat LD50 subcutaneous > 10gm/kg (10000mg/kg)   Drugs in Japan Vol. 6, Pg. 14, 1982.

Specification

 Aceglatone , its cas register number is 642-83-1. It also can be called Aceglatone [INN] ; 2,5-Di-O-acetyl-D-glucaro-1,4:6,3-dilactone ; 2,5-Di-O-acetyl-D-glucosaccharo-1,4:6,3-dilactone ; D-Glucaric acid 1,4:6,3-dilactone diacetate ; D-Glucaric acid di-gamma-lactone diacetate ; Glucaric acid, 1,4:6,3-dilactone, diacetate, D- .