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840529-98-8

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Basic Information
CAS No.: 840529-98-8
Name: 4-Anilino-d5-4-oxobutanoic Acid
Molecular Structure:
Molecular Structure of 840529-98-8 (4-Anilino-d5-4-oxobutanoic Acid)
Formula: C10H6D5NO3
Molecular Weight: 198.23004889
Synonyms: 4-Oxo-4-(phenyl-d5-amino)-butanoic Aci;Butanedioic Acid Anilide-d5;N-Phenyl-d5-succinamic Acid;4-Oxo-4-(phenyl-d5-amino)-butanoic Acid;4-Anilino-4-oxobutanoic Acid-d5;
Density: 1.32 g/cm3
Boiling Point: 462.29 °C at 760 mmHg
Flash Point: 233.385 °C
PSA: 69.89000
LogP: 2.13940
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Specification

The 4-Anilino-d5-4-oxobutanoic Acid, with the CAS registry number 840529-98-8, is also known as Butanedioic Acid Anilide-d5. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. This chemical's molecular formula is C10H6D5NO3 and molecular weight is 198.23004889. What's more, its systematic name is 4-Oxo-4-(2,3,4,5,6-pentadeuterioanilino)butanoic acid.

Physical properties about 4-Anilino-d5-4-oxobutanoic Acid: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 6.596; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 66.4 Å2; (11)Index of Refraction: 1.6; (12)Molar Refractivity: 51.355 cm3; (13)Molar Volume: 150.155 cm3; (14)Surface Tension: 56.888 dyne/cm; (15)Density: 1.32 g/cm3; (16)Flash Point: 233.385 °C; (17)Enthalpy of Vaporization: 76.211 kJ/mol; (18)Boiling Point: 462.29 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(c(c(c1[2H])[2H])NC(=O)CCC(=O)O)[2H])[2H]
(2) InChI: InChI=1/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/i1D,2D,3D,4D,5D
(3) InChIKey: KTFGFGGLCMGYTP-RALIUCGREO