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1060813-71-9 molecular structure
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2-(2-phenylpiperazin-1-yl)acetic acid

ChemBase ID: 815222
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
C(C(=O)O)N1C(CNCC1)c1ccccc1
Canonical SMILES:
OC(=O)CN1CCNCC1c1ccccc1
InChI:
InChI=1S/C12H16N2O2/c15-12(16)9-14-7-6-13-8-11(14)10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,15,16)
InChIKey:
GZPMSHXGJMOAQE-UHFFFAOYSA-N

Cite this record

CBID:815222 http://www.chembase.cn/molecule-815222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-phenylpiperazin-1-yl)acetic acid
IUPAC Traditional name
(2-phenylpiperazin-1-yl)acetic acid
Synonyms
2-(2-phenylpiperazin-1-yl)acetic acid
CAS Number
1060813-71-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37485 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37485 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7505645  H Acceptors
H Donor LogD (pH = 5.5) -1.8496765 
LogD (pH = 7.4) -1.7310357  Log P -1.7317415 
Molar Refractivity 61.1109 cm3 Polarizability 24.20728 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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