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1060813-68-4 molecular structure
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2-(3-phenylpiperazin-1-yl)acetic acid

ChemBase ID: 815216
Molecular Formular: C12H16N2O2
Molecular Mass: 220.26764
Monoisotopic Mass: 220.12117776
SMILES and InChIs

SMILES:
C(C(=O)O)N1CC(NCC1)c1ccccc1
Canonical SMILES:
OC(=O)CN1CCNC(C1)c1ccccc1
InChI:
InChI=1S/C12H16N2O2/c15-12(16)9-14-7-6-13-11(8-14)10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,15,16)
InChIKey:
VIHVTSWVUHMYOU-UHFFFAOYSA-N

Cite this record

CBID:815216 http://www.chembase.cn/molecule-815216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-phenylpiperazin-1-yl)acetic acid
IUPAC Traditional name
(3-phenylpiperazin-1-yl)acetic acid
Synonyms
2-(3-phenylpiperazin-1-yl)acetic acid
CAS Number
1060813-68-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37479 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37479 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7917135  H Acceptors
H Donor LogD (pH = 5.5) -1.8794062 
LogD (pH = 7.4) -1.7845813  Log P -1.7854004 
Molar Refractivity 61.1109 cm3 Polarizability 24.20731 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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