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63126-47-6 molecular structure
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(2S)-2-(methoxymethyl)pyrrolidine

ChemBase ID: 149379
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
COC[C@@H]1CCCN1
Canonical SMILES:
COC[C@@H]1CCCN1
InChI:
InChI=1S/C6H13NO/c1-8-5-6-3-2-4-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKey:
CHPRFKYDQRKRRK-LURJTMIESA-N

Cite this record

CBID:149379 http://www.chembase.cn/molecule-149379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(methoxymethyl)pyrrolidine
IUPAC Traditional name
(2S)-2-(methoxymethyl)pyrrolidine
Synonyms
SMP
O-Methyl-L-prolinol
(S)-(+)-2-(Methoxymethyl)pyrrolidine
(S)-2-(Methoxymethyl)pyrrolidine
O-甲基-L-脯氨醇
(S)-(+)-2-(甲氧基甲基)吡咯烷
(S)-(+)-2-(甲氧甲基)吡咯烷
CAS Number
63126-47-6
MDL Number
MFCD00010408
Beilstein Number
3587324
PubChem SID
24856730
162243545
24883791
PubChem CID
671217

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.0112984  LogD (pH = 7.4) -2.732641 
Log P 0.22571056  Molar Refractivity 32.9481 cm3
Polarizability 13.269628 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
61-62°C/40mm expand Show data source
62 °C/40 mmHg(lit.) expand Show data source
Flash Point
113 °F expand Show data source
45 °C expand Show data source
45°C(113°F) expand Show data source
Density
0.932 g/mL at 20 °C(lit.) expand Show data source
0.933 expand Show data source
0.933 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4457 expand Show data source
n20/D 1.4457(lit.) expand Show data source
n20/D 1.446 expand Show data source
Optical Rotation
[α]20/D +2.4±0.3°, c = 2% in benzene expand Show data source
[α]20/D +2.4°, c = 2 in benzene expand Show data source
+2.2 (c=2 in benzene) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C6H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 277053 external link
Packaging
5 g in glass bottle
500 mg in glass bottle
Application
Chiral auxiliary for asymmetric synthesis of propargyl alcohols1 and 4-nitrocyclohexanones,2 and for asymmetric Michael additions to enones.3
Sigma Aldrich - 65090 external link
Other Notes
Chiral auxiliary with a broad range of different applications, review1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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