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705941-45-3 molecular structure
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2-(4-acetylpiperazin-1-yl)acetic acid

ChemBase ID: 113933
Molecular Formular: C8H14N2O3
Molecular Mass: 186.20836
Monoisotopic Mass: 186.10044232
SMILES and InChIs

SMILES:
N1(C(=O)C)CCN(CC(=O)O)CC1
Canonical SMILES:
OC(=O)CN1CCN(CC1)C(=O)C
InChI:
InChI=1S/C8H14N2O3/c1-7(11)10-4-2-9(3-5-10)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKey:
LOJWUWGLJZYAOE-UHFFFAOYSA-N

Cite this record

CBID:113933 http://www.chembase.cn/molecule-113933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-acetylpiperazin-1-yl)acetic acid
IUPAC Traditional name
(4-acetylpiperazin-1-yl)acetic acid
Synonyms
(4-Acetylpiperazin-1-yl)acetic acid
CAS Number
705941-45-3
MDL Number
MFCD04116694
PubChem SID
162099003
PubChem CID
2050656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1929-0366 external link Add to cart Please log in.
Data Source Data ID
PubChem 2050656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.5915269  H Acceptors
H Donor LogD (pH = 5.5) -3.9196203 
LogD (pH = 7.4) -4.0544243  Log P -3.9182541 
Molar Refractivity 46.394 cm3 Polarizability 18.0676 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
-1.23 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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