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Molecule
ID:33808
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₆H₁₀N₂
Molecular Mass
110.157
Exact Mass
110.08439833
Charge
0
InChI
InChI=1S/C6H10N2/c7-3-6-8-4-1-2-5-8/h1-2,4-6H2
InChIKey
NPRYXVXVLCYBNS-UHFFFAOYSA-N
Canonic Smiles
N#CCN1CCCC1
Isomeric Smiles
N#CCN1CCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.5002657
LogD (pH = 7.4)
0.11427124
Log P
0.1318991
Molar Refractivity
32.593
Polarizability
12.41968
Polar Surface Area
27.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
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IUPAC name
•
Synonyms
•
IUPAC Traditional name
Registration numbers
Properties
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Safety Information
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Physical Property
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR6547
Matrix Scientific
036557
MP Biomedicals
05217227
InterBioScreen
BB_SC-8424
Enamine
EN300-43581
Alfa Aesar
L01737
Academic Data
PubChem
95270
Names and Identifiers
IUPAC name
2-(pyrrolidin-1-yl)acetonitrile
Synonyms
Pyrrolidin-1-ylacetonitrile
2-(pyrrolidin-1-yl)acetonitrile
1-Cyanomethylpyrrolidine
(1-Pyrrolidino)acetonitrile
1-Pyrrolidineacetonitrile
(1-吡咯烷)乙腈
PYRROLDINOACETONITRILE
IUPAC Traditional name
pyrrolidine-1-acetonitrile
Registration numbers
MDL Number
MFCD00014098
PubChem SID
160997115
CAS Number
29134-29-0
PubChem CID
95270
EC Number
249-463-2
Beilstein Number
106157
Molecule Details
MP Biomedicals
05217227
MP Biomedicals Rare Chemical collection
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
PubChem SID
•
CAS Number
•
PubChem CID
•
EC Number
•
Beilstein Number
Properties
Safety Information
Storage Warning
IRRITANT
Source
Toxic/Harmful
Source
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
Harmful (X)
III
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
UN3276
Source
H331
-
H302
-
H312
-
H315
-
H319
Source
20/21/22
-
36/38
Source
6.1
Source
UX9678600
Source
26
-
36/37
Source
Physical Property
84-86°C
Source
0.315
Source
1.4563
Source
Product Information
Download link
Source
95%
Source
97%
Source
Source
Source
European Hazard Symbols
Packing Group
GHS Pictograms
GHS Precautionary statements
UN Number
GHS Hazard statements
Risk Statements
Hazard Class
RTECS
Safety Statements
Boiling Point
Hydrophobicity(logP)
Refractive Index
Certificate of Analysis
Purity