tert-butyl 1-(tert-butoxy)-1,2-dihydroisoquinoline-2-carboxylate

• ChemBase ID: 140604
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: CC(C)(C)OC1c2ccccc2C=CN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C=Cc2c(C1OC(C)(C)C)cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H25NO3/c1-17(2,3)21-15-14-10-8-7-9-13(14)11-12-19(15)16(20)22-18(4,5)6/h7-12,15H,1-6H3
• InChIKey: RKFZTABXZXYIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(tert-butoxy)-1,2-dihydroisoquinoline-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-(tert-butoxy)-1H-isoquinoline-2-carboxylate
• Synonyms: BBDI; 1-tert-Butoxy-2-butoxycarbonyl-1,2-dihydroisoquinoline; Boc-1-tert-butoxy-1,2-dihydroisoquinoline; 1-叔丁氧基-2-丁氧羰基-1,2-二氢异喹啉; Boc-1-叔丁氧基-1,2-二氢异喹啉

Database IDs

• CAS Number: 404586-94-3
• MDL Number: MFCD08276797
• PubChem SID: 162234846; 24884372
• PubChem CID: 11220413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2822175
• LogD (pH = 7.4): 4.2822175
• Log P: 4.2822175
• Molar Refractivity: 87.2905 cm^3
• Polarizability: 34.11154 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C18H25NO3

DETAILS

Sigma Aldrich - 658723

Application
A versatile tert-butoxycarbonylation protecting reagent for a variety of acidic substrates including phenols, amine hydrochlorides, carboxylic acids, N-protected amino acids, thiols, sulfonamides, and imides.1
Packaging
5, 25 g in glass bottle