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51746-82-8 molecular structure
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2-amino-1-(pyridin-3-yl)ethan-1-one

ChemBase ID: 159793
Molecular Formular: C7H8N2O
Molecular Mass: 136.15122
Monoisotopic Mass: 136.06366289
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)CN
Canonical SMILES:
NCC(=O)c1cccnc1
InChI:
InChI=1S/C7H8N2O/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5H,4,8H2
InChIKey:
RGUUBRUFWMBQOW-UHFFFAOYSA-N

Cite this record

CBID:159793 http://www.chembase.cn/molecule-159793.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(pyridin-3-yl)ethan-1-one
IUPAC Traditional name
2-amino-1-(pyridin-3-yl)ethanone
Synonyms
2-Amino-1-[3]pyridyl-ethanone Dihydrochloride
3-(2'-Aminoacetyl)pyridine Dihydrochloride
CAS Number
51746-82-8
PubChem SID
162253928
PubChem CID
10820581

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A580090 external link Add to cart
PubChem 10820581 external link
Data Source Data ID Price
TRC
A580090 external link Add to cart Please log in.
Data Source Data ID
PubChem 10820581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.72553  H Acceptors
H Donor LogD (pH = 5.5) -2.323864 
LogD (pH = 7.4) -0.83316684  Log P -0.6109089 
Molar Refractivity 37.6636 cm3 Polarizability 14.689698 Å3
Polar Surface Area 55.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Water expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
172°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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