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17680-99-8

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Basic Information
CAS No.: 17680-99-8
Name: P-TOLYL-BETA-D-GLUCURONIDE
Article Data: 1
Molecular Structure:
Molecular Structure of 17680-99-8 (P-TOLYL-BETA-D-GLUCURONIDE)
Formula: C13H16O7
Molecular Weight: 284.266
Synonyms: p-Methylphenyl-b-D-glucopyranosiduronic acid;p-Tolyl-b-glucuronic acid;Glucopyranosiduronicacid, p-tolyl, b-D-(8CI);b-D-Glucosiduronic acid, p-tolyl(6CI,7CI);
Density: 1.524 g/cm3
Boiling Point: 549.7 °C at 760 mmHg
Flash Point: 211.6 °C
Solubility: H2O: 50 mg/mL, soluble
PSA: 116.45000
LogP: -0.73400
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Specification

The b-D-Glucopyranosiduronic acid,4-methylphenyl, with the CAS registry number 17680-99-8, is also known as p-Methylphenyl-b-D-glucopyranosiduronic acid and p-Tolyl-b-glucuronic acid. This chemical's molecular formula is C13H16O7 and molecular weight is 284.2619. What's more, its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid.

Physical properties about b-D-Glucopyranosiduronic acid,4-methylphenyl are: (1) ACD/LogP: -0.37; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -3.21; (4) ACD/LogD (pH 7.4): -4.08; (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: 7; (10) #H bond donors: 4; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 72.45 Å2; (13) Index of Refraction: 1.633; (14) Molar Refractivity: 66.66 cm3; (15) Molar Volume: 186.4 cm3; (16) Polarizability: 26.42×10-24 cm3; (17) Surface Tension: 79.3 dyne/cm; (18) Density: 1.524 g/cm3; (19) Flash Point: 211.6 °C; (20) Enthalpy of Vaporization: 87.3 kJ/mol; (21) Boiling Point: 549.7 °C at 760 mmHg; (22) Vapour Pressure: 6.42E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@H]2O[C@@H](Oc1ccc(cc1)C)[C@H](O)[C@@H](O)[C@@H]2O
(2) InChI: InChI=1/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
(3) InChIKey: JPAUCQAJHLSMQW-XPORZQOIBX