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612502-39-3 molecular structure
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(2S)-2-[(4-methoxyphenyl)methyl]piperazine

ChemBase ID: 807957
Molecular Formular: C12H18N2O
Molecular Mass: 206.28412
Monoisotopic Mass: 206.14191321
SMILES and InChIs

SMILES:
[C@@H]1(CNCCN1)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C[C@@H]1NCCNC1
InChI:
InChI=1S/C12H18N2O/c1-15-12-4-2-10(3-5-12)8-11-9-13-6-7-14-11/h2-5,11,13-14H,6-9H2,1H3/t11-/m0/s1
InChIKey:
DINRDQCLKJBKSR-NSHDSACASA-N

Cite this record

CBID:807957 http://www.chembase.cn/molecule-807957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(4-methoxyphenyl)methyl]piperazine
IUPAC Traditional name
(2S)-2-[(4-methoxyphenyl)methyl]piperazine
Synonyms
(S)-2-(4-METHOXY-BENZYL)-PIPERAZINE
CAS Number
612502-39-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O26119 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O26119 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0864568  LogD (pH = 7.4) -0.7566121 
Log P 1.1864233  Molar Refractivity 60.9498 cm3
Polarizability 24.311556 Å3 Polar Surface Area 33.29 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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