Home > Compound List > Compound details
436087-10-4 molecular structure
click picture or here to close

5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid

ChemBase ID: 11500
Molecular Formular: C11H19NO3
Molecular Mass: 213.27346
Monoisotopic Mass: 213.13649347
SMILES and InChIs

SMILES:
N1(C(=O)CCCC(=O)O)CCC(CC1)C
Canonical SMILES:
CC1CCN(CC1)C(=O)CCCC(=O)O
InChI:
InChI=1S/C11H19NO3/c1-9-5-7-12(8-6-9)10(13)3-2-4-11(14)15/h9H,2-8H2,1H3,(H,14,15)
InChIKey:
QXFCXAYSDLBXPG-UHFFFAOYSA-N

Cite this record

CBID:11500 http://www.chembase.cn/molecule-11500.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
IUPAC Traditional name
5-(4-methylpiperidin-1-yl)-5-oxopentanoic acid
Synonyms
5-(4-Methyl-piperidin-1-yl)-5-oxo-pentanoic acid
CAS Number
436087-10-4
MDL Number
MFCD03444932
PubChem SID
160974807
PubChem CID
752697

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008455 external link Add to cart Please log in.
Data Source Data ID
PubChem 752697 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4650135  H Acceptors
H Donor LogD (pH = 5.5) -0.2480584 
LogD (pH = 7.4) -2.0131857  Log P 0.82388043 
Molar Refractivity 56.4442 cm3 Polarizability 22.019754 Å3
Polar Surface Area 57.61 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