(2-bromoethoxy)(2-hexadecanamido-4-nitrophenoxy)phosphinic acid

• ChemBase ID: 162884
• Molecular Formular: C24H40BrN2O7P
• Molecular Mass: 579.461361
• Monoisotopic Mass: 578.17565026
• SMILES: c1(c(cc(cc1)[N+](=O)[O-])NC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCCBr
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc(ccc1OP(=O)(OCCBr)O)[N+](=O)[O-]
• InChI: InChI=1S/C24H40BrN2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-22-20-21(27(29)30)16-17-23(22)34-35(31,32)33-19-18-25/h16-17,20H,2-15,18-19H2,1H3,(H,26,28)(H,31,32)
• InChIKey: NNGFCHRQPORIQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethoxy)(2-hexadecanamido-4-nitrophenoxy)phosphinic acid
• IUPAC Traditional name: 2-bromoethoxy(2-hexadecanamido-4-nitrophenoxy)phosphinic acid
• Synonyms: Phosphoric Acid Mono[4-nitro-2-[(1-oxohexadecyl)amino]phenyl] Ester Mono(2-bromoethyl); 2'-(β-Bromoethylphosphoryl)-5'-nitrohexadecananilide

Database IDs

• CAS Number: 60301-90-8
• PubChem SID: 162257019
• PubChem CID: 4257069

CALCULATED PROPERTIES

• Acid pKa: 1.3449674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.1821256
• LogD (pH = 7.4): 6.175066
• Log P: 8.551384
• Molar Refractivity: 142.3485 cm^3
• Polarizability: 54.44894 Å^3
• Polar Surface Area: 130.68 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 126-131°C

Safety Information

• Storage Condition: -20°C Freezer