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71260-16-7 molecular structure
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2-methyl-1-(piperazin-1-yl)propan-1-one hydrochloride

ChemBase ID: 238536
Molecular Formular: C8H17ClN2O
Molecular Mass: 192.68638
Monoisotopic Mass: 192.10294085
SMILES and InChIs

SMILES:
C(=O)(N1CCNCC1)C(C)C.Cl
Canonical SMILES:
CC(C(=O)N1CCNCC1)C.Cl
InChI:
InChI=1S/C8H16N2O.ClH/c1-7(2)8(11)10-5-3-9-4-6-10;/h7,9H,3-6H2,1-2H3;1H
InChIKey:
XRNGUCURTKUYOW-UHFFFAOYSA-N

Cite this record

CBID:238536 http://www.chembase.cn/molecule-238536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1-(piperazin-1-yl)propan-1-one hydrochloride
IUPAC Traditional name
2-methyl-1-(piperazin-1-yl)propan-1-one hydrochloride
Synonyms
1-isobutyrylpiperazine hydrochloride
CAS Number
71260-16-7
MDL Number
MFCD07312077
PubChem SID
164294446
PubChem CID
16248995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10823 external link Add to cart Please log in.
Data Source Data ID
PubChem 16248995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1502247  LogD (pH = 7.4) -0.43617338 
Log P 0.12465757  Molar Refractivity 44.2161 cm3
Polarizability 17.470844 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
178 - 180°C expand Show data source
Hydrophobicity(logP)
0.011 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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