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4214-73-7 molecular structure
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6-aminopyridine-3-carbonitrile

ChemBase ID: 63477
Molecular Formular: C6H5N3
Molecular Mass: 119.124
Monoisotopic Mass: 119.04834718
SMILES and InChIs

SMILES:
c1(ccc(N)nc1)C#N
Canonical SMILES:
N#Cc1ccc(nc1)N
InChI:
InChI=1S/C6H5N3/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,(H2,8,9)
InChIKey:
KDVBYUUGYXUXNL-UHFFFAOYSA-N

Cite this record

CBID:63477 http://www.chembase.cn/molecule-63477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-aminopyridine-3-carbonitrile
IUPAC Traditional name
6-aminopyridine-3-carbonitrile
Synonyms
2-Amino-5-cyanopyridine
5-Cyano-2-pyridinamine
2-Amino-5-cyanopyridine
6-Aminopyridine-3-carbonitrile
6-Aminopyridine-3-carbonitrile
2-Amino-5-cyanopyridine
6-Aminonicotinonitrile 97%
6-Aminonicotinonitrile
6-Amino-3-pyridinecarbonitrile
2-氨基-5-氰基吡啶
2-氨基-5-氰基吡啶
6-氨基烟腈
6-氨基-3-吡啶甲腈
CAS Number
4214-73-7
MDL Number
MFCD00128902
Beilstein Number
113876
PubChem SID
24882857
162029216
24866508
24878646
PubChem CID
818260

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.37608418  LogD (pH = 7.4) 0.37718707 
Log P 0.37720114  Molar Refractivity 34.6366 cm3
Polarizability 12.401898 Å3 Polar Surface Area 62.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159-163 °C(lit.) expand Show data source
159-163°C expand Show data source
159-164°C expand Show data source
160-164 °C expand Show data source
164 - 166°C expand Show data source
Boiling Point
240-250°C/15mm expand Show data source
240-250°C/15mm expand Show data source
Hydrophobicity(logP)
0.037 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Irritant/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22 expand Show data source
24/25-36 expand Show data source
Safety Statements
26-36-45 expand Show data source
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H319 expand Show data source
H301-H312-H332 expand Show data source
GHS Precautionary statements
P280F-P305+P351+P338-P309-P310 expand Show data source
P280-P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
>95% expand Show data source
≥97.0% (NT) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C5H3NNH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 637475 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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