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27854-93-9 molecular structure
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(1S)-1-(pyridin-3-yl)ethan-1-amine

ChemBase ID: 272178
Molecular Formular: C7H10N2
Molecular Mass: 122.1677
Monoisotopic Mass: 122.08439833
SMILES and InChIs

SMILES:
c1([C@@H](N)C)cnccc1
Canonical SMILES:
C[C@@H](c1cccnc1)N
InChI:
InChI=1S/C7H10N2/c1-6(8)7-3-2-4-9-5-7/h2-6H,8H2,1H3/t6-/m0/s1
InChIKey:
IQVQNBXPYJGNEA-LURJTMIESA-N

Cite this record

CBID:272178 http://www.chembase.cn/molecule-272178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(pyridin-3-yl)ethan-1-amine
IUPAC Traditional name
(1S)-1-(pyridin-3-yl)ethanamine
Synonyms
(1S)-1-(pyridin-3-yl)ethan-1-amine
(S)-1-(Pyridin-3-yl)ethanamine
CAS Number
27854-93-9
MDL Number
MFCD09256803
PubChem SID
164328088
PubChem CID
1084919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1084919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6807284  LogD (pH = 7.4) -1.6611396 
Log P 0.29791686  Molar Refractivity 36.7933 cm3
Polarizability 14.649884 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.094 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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