Home > Compound List > Compound details
37478-58-3 molecular structure
click picture or here to close

2-(piperazin-1-yl)acetic acid

ChemBase ID: 11532
Molecular Formular: C6H12N2O2
Molecular Mass: 144.17168
Monoisotopic Mass: 144.08987763
SMILES and InChIs

SMILES:
N1(CC(=O)O)CCNCC1
Canonical SMILES:
OC(=O)CN1CCNCC1
InChI:
InChI=1S/C6H12N2O2/c9-6(10)5-8-3-1-7-2-4-8/h7H,1-5H2,(H,9,10)
InChIKey:
WRJZKSHNBALIGH-UHFFFAOYSA-N

Cite this record

CBID:11532 http://www.chembase.cn/molecule-11532.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperazin-1-yl)acetic acid
IUPAC Traditional name
piperazin-1-ylacetic acid
Synonyms
Piperazin-1-yl-acetic acid
CAS Number
37478-58-3
55829-43-1
MDL Number
MFCD03119773
PubChem SID
160974839
PubChem CID
650402

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7532312  H Acceptors
H Donor LogD (pH = 5.5) -3.6962945 
LogD (pH = 7.4) -3.4880877  Log P -3.4920206 
Molar Refractivity 36.8281 cm3 Polarizability 14.650133 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-1.071 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% 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