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7032-12-4 molecular structure
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1-(1,4,5,6-tetrahydropyridin-3-yl)ethan-1-one

ChemBase ID: 86262
Molecular Formular: C7H11NO
Molecular Mass: 125.16834
Monoisotopic Mass: 125.08406398
SMILES and InChIs

SMILES:
N1C=C(C(=O)C)CCC1
Canonical SMILES:
CC(=O)C1=CNCCC1
InChI:
InChI=1S/C7H11NO/c1-6(9)7-3-2-4-8-5-7/h5,8H,2-4H2,1H3
InChIKey:
OTARDEIUMYGPIA-UHFFFAOYSA-N

Cite this record

CBID:86262 http://www.chembase.cn/molecule-86262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,4,5,6-tetrahydropyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(1,4,5,6-tetrahydropyridin-3-yl)ethanone
Synonyms
1-(1,4,5,6-tetrahydropyridin-3-yl)ethan-1-one
1-(1,4,5,6-tetrahydropyridin-3-yl)ethanone
CAS Number
7032-12-4
MDL Number
MFCD01313392
PubChem SID
162073378
PubChem CID
3284595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3284595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.30054  H Acceptors
H Donor LogD (pH = 5.5) 0.19675991 
LogD (pH = 7.4) 0.4301857  Log P 0.4341461 
Molar Refractivity 36.4788 cm3 Polarizability 13.860147 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.597 expand Show data source
Purity
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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