Home > Compound List > Compound details
404586-94-3 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:140604 http://www.chembase.cn/molecule-140604.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
404586-94-3
MDL Number
MFCD08276797
PubChem SID
162234846
24884372
PubChem CID
11220413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
658723 external link Add to cart Please log in.
Data Source Data ID
PubChem 11220413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2822175  LogD (pH = 7.4) 4.2822175 
Log P 4.2822175  Molar Refractivity 87.2905 cm3
Polarizability 34.11154 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112-116 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C18H25NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658723 external link
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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle