Home > Compound List > Compound details
1119451-43-2 molecular structure
click picture or here to close

2-bromo-1-(3-methylpiperidin-1-yl)butan-1-one

ChemBase ID: 35603
Molecular Formular: C10H18BrNO
Molecular Mass: 248.16002
Monoisotopic Mass: 247.0571762
SMILES and InChIs

SMILES:
N1(C(=O)C(Br)CC)CC(CCC1)C
Canonical SMILES:
CCC(C(=O)N1CCCC(C1)C)Br
InChI:
InChI=1S/C10H18BrNO/c1-3-9(11)10(13)12-6-4-5-8(2)7-12/h8-9H,3-7H2,1-2H3
InChIKey:
HFLVSAVEBWENNL-UHFFFAOYSA-N

Cite this record

CBID:35603 http://www.chembase.cn/molecule-35603.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(3-methylpiperidin-1-yl)butan-1-one
IUPAC Traditional name
2-bromo-1-(3-methylpiperidin-1-yl)butan-1-one
Synonyms
1-(2-Bromobutanoyl)-3-methylpiperidine
CAS Number
1119451-43-2
MDL Number
MFCD12027316
PubChem SID
160998910
PubChem CID
25219731

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219731 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4465284  LogD (pH = 7.4) 2.4465284 
Log P 2.4465284  Molar Refractivity 57.6275 cm3
Polarizability 22.351053 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle