2-[({[2,6-bis(propan-2-yl)phenyl]carbamoyl}methyl)(carboxymethyl)amino]acetic acid

• ChemBase ID: 130583
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: CC(C)c1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C
• Canonical SMILES: CC(c1cccc(c1NC(=O)CN(CC(=O)O)CC(=O)O)C(C)C)C
• InChI: InChI=1S/C18H26N2O5/c1-11(2)13-6-5-7-14(12(3)4)18(13)19-15(21)8-20(9-16(22)23)10-17(24)25/h5-7,11-12H,8-10H2,1-4H3,(H,19,21)(H,22,23)(H,24,25)
• InChIKey: UDUSOMRJOPCWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2,6-bis(propan-2-yl)phenyl]carbamoyl}methyl)(carboxymethyl)amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)({[(2,6-diisopropylphenyl)carbamoyl]methyl})amino]acetic acid
• Synonyms: N-[2-[[2,6-Bis(1-methylethyl)phenyl]amino]-2-oxoethyl]-N-(carboxymethyl)glycine; DISIDA; N-(2,6-Diisopropylphenylcarbamoylmethyl)iminodiacetic acid; Disofenin; N-(2,6-Diisopropylphenylcarbamoylmethyl)iminodiacetic Acid; 地索苯宁

Database IDs

• CAS Number: 65717-97-7
• MDL Number: MFCD00056689
• PubChem SID: 24894278; 162224861
• PubChem CID: 171682

CALCULATED PROPERTIES

• Acid pKa: 3.114564
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3524778
• LogD (pH = 7.4): -4.048187
• Log P: 1.0061541
• Molar Refractivity: 94.9008 cm^3
• Polarizability: 36.065315 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 183-186°C

Safety Information

• Storage Condition: -20°C Freezer
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - D9272

包装
1 g in poly bottle
Application
Involved in Pharmacological studies as a ligand for identifying molecular structures for advances melanoma1Reactant involved in:
• Synthesis of N-(2,6-diisopropylacetanilido)-iminodiacetic acid derivatives and labeling for studies of possible hepatobiliary imaging agents2
• Preparing labeled radiopharmaceuticals using a borohydride exchange resin3
• Evaluation of radiopharmaceutical for cholescintigraphy4