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886360-73-2 molecular structure
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methyl 5-nitro-2-(piperazin-1-yl)benzoate

ChemBase ID: 42192
Molecular Formular: C12H15N3O4
Molecular Mass: 265.2652
Monoisotopic Mass: 265.10625598
SMILES and InChIs

SMILES:
c1(c(N2CCNCC2)ccc(c1)[N+](=O)[O-])C(=O)OC
Canonical SMILES:
COC(=O)c1cc(ccc1N1CCNCC1)[N+](=O)[O-]
InChI:
InChI=1S/C12H15N3O4/c1-19-12(16)10-8-9(15(17)18)2-3-11(10)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
InChIKey:
PYZUYRBYEKFTPS-UHFFFAOYSA-N

Cite this record

CBID:42192 http://www.chembase.cn/molecule-42192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-nitro-2-(piperazin-1-yl)benzoate
IUPAC Traditional name
methyl 5-nitro-2-(piperazin-1-yl)benzoate
Synonyms
Methyl 5-nitro-2-piperazinobenzenecarboxylate
CAS Number
886360-73-2
MDL Number
MFCD03791233
PubChem SID
162046955
PubChem CID
2764309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4562768  LogD (pH = 7.4) 0.12558234 
Log P 1.4888225  Molar Refractivity 70.592 cm3
Polarizability 25.983818 Å3 Polar Surface Area 87.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115 °C expand Show data source
113-115°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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