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331657-28-4 molecular structure
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1-(4-chloro-2-nitrophenyl)-3-methylpiperazine

ChemBase ID: 310643
Molecular Formular: C11H14ClN3O2
Molecular Mass: 255.70076
Monoisotopic Mass: 255.07745438
SMILES and InChIs

SMILES:
c1([N+](=O)[O-])c(N2CC(NCC2)C)ccc(c1)Cl
Canonical SMILES:
CC1NCCN(C1)c1ccc(cc1[N+](=O)[O-])Cl
InChI:
InChI=1S/C11H14ClN3O2/c1-8-7-14(5-4-13-8)10-3-2-9(12)6-11(10)15(16)17/h2-3,6,8,13H,4-5,7H2,1H3
InChIKey:
GIRKMKZFBUAZMN-UHFFFAOYSA-N

Cite this record

CBID:310643 http://www.chembase.cn/molecule-310643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
IUPAC Traditional name
1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
Synonyms
1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CAS Number
331657-28-4
MDL Number
MFCD00442098

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.4784977  LogD (pH = 7.4) 1.0635828 
Log P 2.5059652  Molar Refractivity 66.7861 cm3
Polarizability 25.24146 Å3 Polar Surface Area 58.41 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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