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66203-96-1 molecular structure
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2-chloro-1-(piperidin-1-yl)propan-1-one

ChemBase ID: 37725
Molecular Formular: C8H14ClNO
Molecular Mass: 175.65586
Monoisotopic Mass: 175.07639175
SMILES and InChIs

SMILES:
C(=O)(N1CCCCC1)C(Cl)C
Canonical SMILES:
CC(C(=O)N1CCCCC1)Cl
InChI:
InChI=1S/C8H14ClNO/c1-7(9)8(11)10-5-3-2-4-6-10/h7H,2-6H2,1H3
InChIKey:
KQDJFMIFLYHGOL-UHFFFAOYSA-N

Cite this record

CBID:37725 http://www.chembase.cn/molecule-37725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(piperidin-1-yl)propan-1-one
IUPAC Traditional name
2-chloro-1-(piperidin-1-yl)propan-1-one
Synonyms
1-(2-Chloropropanoyl)piperidine
CAS Number
66203-96-1
MDL Number
MFCD03987973
PubChem SID
161001032
PubChem CID
3282976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3282976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.373538  LogD (pH = 7.4) 1.373538 
Log P 1.373538  Molar Refractivity 45.6484 cm3
Polarizability 17.797028 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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