Home > Compound List > Compound details
144657-65-8 molecular structure
click picture or here to close

tert-butyl 3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate

ChemBase ID: 141520
Molecular Formular: C15H21N3O2
Molecular Mass: 275.34614
Monoisotopic Mass: 275.16337693
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)n1cc(c2c1nccc2)CN(C)C
Canonical SMILES:
CN(Cc1cn(c2c1cccn2)C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-10-11(9-17(4)5)12-7-6-8-16-13(12)18/h6-8,10H,9H2,1-5H3
InChIKey:
ZNJZRJCULHGHCM-UHFFFAOYSA-N

Cite this record

CBID:141520 http://www.chembase.cn/molecule-141520.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-[(dimethylamino)methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
Synonyms
1-tert-Butoxycarbonyl-3-[(dimethylamino)methyl]-7-azaindole
3-Dimethylaminomethyl-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester
1-Boc-3-[(dimethylamino)methyl]-7-azaindole
1-叔丁氧羰基-3-[(二甲氨基)甲基]-7-氮杂吲哚
3-二甲氨基甲基-吡咯并[2,3-b]吡啶-1-羧酸叔丁酯
1-Boc-3-[(二甲氨基)甲基]-7-氮杂吲哚
CAS Number
144657-65-8
MDL Number
MFCD11044869
PubChem SID
162235754
PubChem CID
49758972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
699209 external link Add to cart Please log in.
Data Source Data ID
PubChem 49758972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.75266474  LogD (pH = 7.4) 0.99095356 
Log P 2.156254  Molar Refractivity 78.1824 cm3
Polarizability 30.97376 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-101 °C expand Show data source
European Hazard Symbols
Toxic Toxic (T) 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
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H21N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 699209 external link
Packaging
1 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