tert-butyl N-(2-{[1-iodo-2-(3-methylphenyl)propan-2-yl]oxy}ethyl)carbamate

• ChemBase ID: 297586
• Molecular Formular: C17H26INO3
• Molecular Mass: 419.29771
• Monoisotopic Mass: 419.0957417
• SMILES: Cc1cccc(c1)C(C)(CI)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: ICC(c1cccc(c1)C)(OCCNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H26INO3/c1-13-7-6-8-14(11-13)17(5,12-18)21-10-9-19-15(20)22-16(2,3)4/h6-8,11H,9-10,12H2,1-5H3,(H,19,20)
• InChIKey: AWSZTGJPJNDWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{[1-iodo-2-(3-methylphenyl)propan-2-yl]oxy}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{[1-iodo-2-(3-methylphenyl)propan-2-yl]oxy}ethyl)carbamate
• Synonyms: tert-Butyl 2-[2-iodo-1-methyl-1-(m-tolyl)ethoxy]ethyl carbamate; 2-(Boc-amino)ethoxy-1-iodo-2-(m-tolyl)propane; 2-(Boc-amino)ethoxy-1-iodo-2-(3-methylphenyl)propane; 2-(Boc-氨基)乙氧基-1-碘-2-(间甲苯基)丙烷

Database IDs

• MDL Number: MFCD08064248
• PubChem SID: 180683117
• PubChem CID: 44721348

CALCULATED PROPERTIES

• Acid pKa: 14.23606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.522257
• LogD (pH = 7.4): 4.5222564
• Log P: 4.522257
• Molar Refractivity: 97.527 cm^3
• Polarizability: 38.025036 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 否

Product Information

• Purity: 96%