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77422-30-1 molecular structure
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1-(2H3)methylpyrrolidine

ChemBase ID: 151107
Molecular Formular: C5H11N
Molecular Mass: 85.14754
Monoisotopic Mass: 85.08914936
SMILES and InChIs

SMILES:
CN1CCCC1
Canonical SMILES:
CN1CCCC1
InChI:
InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
InChIKey:
AVFZOVWCLRSYKC-UHFFFAOYSA-N

Cite this record

CBID:151107 http://www.chembase.cn/molecule-151107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H3)methylpyrrolidine
IUPAC Traditional name
1-(2H3)methylpyrrolidine
Synonyms
1-Methyl-d3-pyrrolidine
N-Methyl-d3-pyrrolidine
1-甲基-d3-吡咯烷
N-甲基-d3-吡咯烷
CAS Number
77422-30-1
MDL Number
MFCD01075408
PubChem SID
24872646
162245265
PubChem CID
12227859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
491233 external link Add to cart Please log in.
Data Source Data ID
PubChem 12227859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8704295  LogD (pH = 7.4) -2.0216439 
Log P 0.59596694  Molar Refractivity 27.5291 cm3
Polarizability 10.75224 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80-81 °C(lit.) expand Show data source
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Density
0.848 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.427(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
2924 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-22-34 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H314 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 2924 3/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 88.11 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C5D3H8N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 491233 external link
Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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