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910444-68-7 molecular structure
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2-(2,5-dimethoxyphenyl)piperazine

ChemBase ID: 66464
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
N1C(CNCC1)c1c(ccc(c1)OC)OC
Canonical SMILES:
COc1ccc(cc1C1CNCCN1)OC
InChI:
InChI=1S/C12H18N2O2/c1-15-9-3-4-12(16-2)10(7-9)11-8-13-5-6-14-11/h3-4,7,11,13-14H,5-6,8H2,1-2H3
InChIKey:
LLOXBGDUQUEKKH-UHFFFAOYSA-N

Cite this record

CBID:66464 http://www.chembase.cn/molecule-66464.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-dimethoxyphenyl)piperazine
IUPAC Traditional name
2-(2,5-dimethoxyphenyl)piperazine
Synonyms
2-(2,5-Dimethoxyphenyl)piperazine
CAS Number
910444-68-7
MDL Number
MFCD06797783
PubChem SID
162032202
PubChem CID
45036860

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2055125  LogD (pH = 7.4) -0.5989768 
Log P 0.74009085  Molar Refractivity 62.658 cm3
Polarizability 25.047415 Å3 Polar Surface Area 42.52 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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