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90290-05-4 molecular structure
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(2R,5R)-2,5-bis(methoxymethyl)pyrrolidine

ChemBase ID: 296489
Molecular Formular: C8H17NO2
Molecular Mass: 159.22608
Monoisotopic Mass: 159.12592879
SMILES and InChIs

SMILES:
COC[C@H]1CC[C@@H](N1)COC
Canonical SMILES:
COC[C@H]1CC[C@@H](N1)COC
InChI:
InChI=1S/C8H17NO2/c1-10-5-7-3-4-8(9-7)6-11-2/h7-9H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKey:
HDXYTIYVVNJFLU-HTQZYQBOSA-N

Cite this record

CBID:296489 http://www.chembase.cn/molecule-296489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R)-2,5-bis(methoxymethyl)pyrrolidine
IUPAC Traditional name
(2R,5R)-2,5-bis(methoxymethyl)pyrrolidine
Synonyms
(R,R)-(-)-2,5-Bis(methoxymethyl)pyrrolidine
(R,R)-(-)-2,5-二(甲氧甲基)吡咯烷
CAS Number
90290-05-4
MDL Number
MFCD00210015
PubChem SID
180682020
PubChem CID
2724974

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2724974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9841673  LogD (pH = 7.4) -2.339617 
Log P 0.23850212  Molar Refractivity 43.6618 cm3
Polarizability 17.64941 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
106-108°C/18mm expand Show data source
Refractive Index
1.4490 expand Show data source
Optical Rotation
-8 (c=3 in ethanol) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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