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474010-60-1 molecular structure
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(2R)-4-benzoyl-2-methylpiperazin-1-ium chloride

ChemBase ID: 302639
Molecular Formular: C12H17ClN2O
Molecular Mass: 240.72918
Monoisotopic Mass: 240.10294085
SMILES and InChIs

SMILES:
C[C@@H]1CN(CC[NH2+]1)C(=O)c1ccccc1.[Cl-]
Canonical SMILES:
O=C(c1ccccc1)N1CC[NH2+][C@@H](C1)C.[Cl-]
InChI:
InChI=1S/C12H16N2O.ClH/c1-10-9-14(8-7-13-10)12(15)11-5-3-2-4-6-11;/h2-6,10,13H,7-9H2,1H3;1H/t10-;/m1./s1
InChIKey:
OMFYILLDCYROOO-HNCPQSOCSA-N

Cite this record

CBID:302639 http://www.chembase.cn/molecule-302639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-4-benzoyl-2-methylpiperazin-1-ium chloride
IUPAC Traditional name
(2R)-4-benzoyl-2-methylpiperazin-1-ium chloride
Synonyms
(R)-1-Benzoyl-3-methylpiperazine hydrochloride
(R)-1-苯甲酰基-3-甲基哌嗪盐酸盐
CAS Number
474010-60-1
EC Number
000-000-0
MDL Number
MFCD05664046

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) -1.1982168  LogD (pH = 7.4) 0.5274386 
Log P 1.1518849  Molar Refractivity 71.5189 cm3
Polarizability 23.100092 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99%, ee 99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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