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33611-48-2 molecular structure
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3-[(pyridin-3-ylmethyl)amino]propanenitrile

ChemBase ID: 24292
Molecular Formular: C9H11N3
Molecular Mass: 161.20374
Monoisotopic Mass: 161.09529737
SMILES and InChIs

SMILES:
N#CCCNCc1cnccc1
Canonical SMILES:
N#CCCNCc1cccnc1
InChI:
InChI=1S/C9H11N3/c10-4-2-6-12-8-9-3-1-5-11-7-9/h1,3,5,7,12H,2,6,8H2
InChIKey:
QLXCYILNQJKHLM-UHFFFAOYSA-N

Cite this record

CBID:24292 http://www.chembase.cn/molecule-24292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(pyridin-3-ylmethyl)amino]propanenitrile
IUPAC Traditional name
3-[(pyridin-3-ylmethyl)amino]propanenitrile
Synonyms
3-(3-Pyridylmethylamino)propionitrile
3-[(3-Pyridinylmethyl)amino]propanenitrile
3-{[(2-Cyanoethyl)amino]methyl}pyridine
3-[(Pyridin-3-ylmethyl)amino]propanenitrile
3-(3-吡啶甲氨基)丙腈
CAS Number
33611-48-2
EC Number
251-596-6
MDL Number
MFCD00047455
PubChem SID
160987599
PubChem CID
118510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3871864  LogD (pH = 7.4) -0.049020443 
Log P 0.08686713  Molar Refractivity 46.9124 cm3
Polarizability 18.160189 Å3 Polar Surface Area 48.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
241 °C/50 mmHg(lit.) expand Show data source
241°C/50mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.078 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.533(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C9H11N3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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