tert-butyl N-{2-[1-iodo-2-(4-methylphenyl)propoxy]ethyl}carbamate

• ChemBase ID: 297559
• Molecular Formular: C17H26INO3
• Molecular Mass: 419.29771
• Monoisotopic Mass: 419.0957417
• SMILES: C(=O)(OC(C)(C)C)NCCOC(C(C)c1ccc(cc1)C)I
• Canonical SMILES: O=C(OC(C)(C)C)NCCOC(C(c1ccc(cc1)C)C)I
• InChI: InChI=1S/C17H26INO3/c1-12-6-8-14(9-7-12)13(2)15(18)21-11-10-19-16(20)22-17(3,4)5/h6-9,13,15H,10-11H2,1-5H3,(H,19,20)
• InChIKey: ZRHKYQLGGPUDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[1-iodo-2-(4-methylphenyl)propoxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[1-iodo-2-(4-methylphenyl)propoxy]ethyl}carbamate
• Synonyms: tert-Butyl 2-[2-iodo-1-methyl-1-(p-tolyl)ethoxy]ethyl carbamate; 2-(Boc-amino)ethoxy-1-iodo-2-(p-tolyl)propane; 2-(Boc-amino)ethoxy-1-iodo-2-(4-methylphenyl)propane; 2-(Boc-氨基)乙氧基-1-碘-2-(对甲苯基)丙烷

Database IDs

• MDL Number: MFCD08064234
• PubChem SID: 180683090
• PubChem CID: 73995219

CALCULATED PROPERTIES

• Acid pKa: 14.02852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9187207
• LogD (pH = 7.4): 4.9187207
• Log P: 4.9187207
• Molar Refractivity: 97.2758 cm^3
• Polarizability: 37.98009 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%