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(2S)-2-[(4-Iodobenzoyl)amino]pentanedioic acid

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  • Name (2S)-2-[(4-Iodobenzoyl)amino]pentanedioic acid
  • EINECS254-229-8
  • CAS No. 38974-68-4
  • Density1.817 g/cm3
  • PSA103.70000
  • LogP1.72990
  • SolubilityN/A
  • Melting PointN/A
  • FormulaC12H12INO5
  • Boiling Point583.3 °C at 760 mmHg
  • Molecular Weight377.135
  • Flash Point306.5 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 38974-68-4 (N-(4-iodobenzoyl)-L-glutamic acid)
  • Hazard SymbolsN/A
  • SynonymsN/A

(2S)-2-[(4-Iodobenzoyl)amino]pentanedioic acid Specification

The IUPAC name of this product is (2S)-2-[(4-Iodobenzoyl)amino]pentanedioic acid, with the CAS registry number of 38974-68-4. It is also named as N-(4-Iodobenzoyl)-L-glutamic acid. Its EINECS registry number is 254-229-8. This chemical's molecular formula is C12H12INO5 and molecular weight is 377.13185.

Physical properties about (2S)-2-[(4-Iodobenzoyl)amino]pentanedioic acid are: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.87; (4)ACD/LogD (pH 7.4): -3.63; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 72.91 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 74.4 cm3; (15)Molar Volume: 207.5 cm3; (16)Polarizability: 29.49×10-24 cm3; (17)Surface Tension: 68.1 dyne/cm; (18)Density: 1.817 g/cm3; (19)Flash Point: 306.5 °C; (20)Enthalpy of Vaporization: 91.7 kJ/mol; (21)Boiling Point: 583.3 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(I)cc1)N[C@H](C(=O)O)CCC(=O)O
(2) InChI: InChI=1/C12H12INO5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
(3) InChIKey: PQOYLAVKDNWUOQ-VIFPVBQEBE

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