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1060813-52-6 molecular structure
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2-[3-(propan-2-yl)piperazin-1-yl]acetic acid

ChemBase ID: 815192
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
C(C(=O)O)N1CC(NCC1)C(C)C
Canonical SMILES:
OC(=O)CN1CCNC(C1)C(C)C
InChI:
InChI=1S/C9H18N2O2/c1-7(2)8-5-11(4-3-10-8)6-9(12)13/h7-8,10H,3-6H2,1-2H3,(H,12,13)
InChIKey:
DQLRUFFZUGGVFH-UHFFFAOYSA-N

Cite this record

CBID:815192 http://www.chembase.cn/molecule-815192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(propan-2-yl)piperazin-1-yl]acetic acid
IUPAC Traditional name
(3-isopropylpiperazin-1-yl)acetic acid
Synonyms
2-(3-isopropylpiperazin-1-yl)acetic acid
CAS Number
1060813-52-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37455 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37455 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0086613  H Acceptors
H Donor LogD (pH = 5.5) -2.6210418 
LogD (pH = 7.4) -2.2013328  Log P -2.1968677 
Molar Refractivity 50.2425 cm3 Polarizability 20.150518 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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