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446831-27-2 molecular structure
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2-(piperazin-1-yl)benzoic acid

ChemBase ID: 73888
Molecular Formular: C11H14N2O2
Molecular Mass: 206.24106
Monoisotopic Mass: 206.1055277
SMILES and InChIs

SMILES:
N1(c2ccccc2C(=O)O)CCNCC1
Canonical SMILES:
OC(=O)c1ccccc1N1CCNCC1
InChI:
InChI=1S/C11H14N2O2/c14-11(15)9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
InChIKey:
ZYLZQIMSYNAILC-UHFFFAOYSA-N

Cite this record

CBID:73888 http://www.chembase.cn/molecule-73888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperazin-1-yl)benzoic acid
IUPAC Traditional name
2-(piperazin-1-yl)benzoic acid
Synonyms
2-piperazin-1-ylbenzoic acid
1-(2-Carboxyphenyl)piperazine
2-(Piperazin-1-yl)benzoic acid 97%
CAS Number
446831-27-2
MDL Number
MFCD03095640
PubChem SID
162038807
PubChem CID
2760432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4698677  H Acceptors
H Donor LogD (pH = 5.5) -1.2948098 
LogD (pH = 7.4) -1.2760781  Log P -1.2689363 
Molar Refractivity 58.4982 cm3 Polarizability 21.960297 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
243°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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