1-[3,5-bis(benzyloxy)phenyl]-2-(tert-butylamino)ethan-1-ol

• ChemBase ID: 178166
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: c1c(cc(cc1C(CNC(C)(C)C)O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC(c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1)CNC(C)(C)C
• InChI: InChI=1S/C26H31NO3/c1-26(2,3)27-17-25(28)22-14-23(29-18-20-10-6-4-7-11-20)16-24(15-22)30-19-21-12-8-5-9-13-21/h4-16,25,27-28H,17-19H2,1-3H3
• InChIKey: QFBOZEACKUKEBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(benzyloxy)phenyl]-2-(tert-butylamino)ethan-1-ol
• IUPAC Traditional name: 1-[3,5-bis(benzyloxy)phenyl]-2-(tert-butylamino)ethanol
• Synonyms: 1-[3,5-Bis(benzyloxy)phenyl]-2-(tert-butylamino)ethanol; α-[[(1,1-Dimethylethyl)amino]methyl]-3,5-bis(phenylmethoxy)bnzenemethanol; Terbutaline 3,5-Dibenzyl Ether

Database IDs

• CAS Number: 28924-25-6
• PubChem SID: 164234076
• PubChem CID: 21450034

CALCULATED PROPERTIES

• Acid pKa: 13.998696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9030207
• LogD (pH = 7.4): 2.9227097
• Log P: 5.088823
• Molar Refractivity: 121.2257 cm^3
• Polarizability: 47.77085 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White to Off-White solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T109760

Intermediate for the preparation of Terbutaline.