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37618-28-3 molecular structure
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2-(piperazine-1-carbonyl)benzoic acid

ChemBase ID: 74299
Molecular Formular: C12H14N2O3
Molecular Mass: 234.25116
Monoisotopic Mass: 234.10044232
SMILES and InChIs

SMILES:
O=C(N1CCNCC1)c1ccccc1C(=O)O
Canonical SMILES:
O=C(c1ccccc1C(=O)O)N1CCNCC1
InChI:
InChI=1S/C12H14N2O3/c15-11(14-7-5-13-6-8-14)9-3-1-2-4-10(9)12(16)17/h1-4,13H,5-8H2,(H,16,17)
InChIKey:
FZYJHCSEASCMOO-UHFFFAOYSA-N

Cite this record

CBID:74299 http://www.chembase.cn/molecule-74299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperazine-1-carbonyl)benzoic acid
IUPAC Traditional name
2-(piperazine-1-carbonyl)benzoic acid
Synonyms
1-Phtaloylpiperazine
2-(Piperazin-1-ylcarbonyl)benzoic acid
CAS Number
37618-28-3
MDL Number
MFCD03042136
PubChem SID
162039218
PubChem CID
2760422

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2760422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6560822  H Acceptors
H Donor LogD (pH = 5.5) -2.0769246 
LogD (pH = 7.4) -2.1956768  Log P -2.0774708 
Molar Refractivity 62.9414 cm3 Polarizability 23.684982 Å3
Polar Surface Area 69.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
>245°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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