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1174064-55-1 molecular structure
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1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride

ChemBase ID: 101106
Molecular Formular: C7H16Cl2N2O2
Molecular Mass: 231.12014
Monoisotopic Mass: 230.05888312
SMILES and InChIs

SMILES:
C1(N(CCN(C1)C)C)C(=O)O.Cl.Cl
Canonical SMILES:
CN1CCN(C(C1)C(=O)O)C.Cl.Cl
InChI:
InChI=1S/C7H14N2O2.2ClH/c1-8-3-4-9(2)6(5-8)7(10)11;;/h6H,3-5H2,1-2H3,(H,10,11);2*1H
InChIKey:
UPJQXMOMHHDOSZ-UHFFFAOYSA-N

Cite this record

CBID:101106 http://www.chembase.cn/molecule-101106.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride
IUPAC Traditional name
1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride
Synonyms
1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride
CAS Number
1174064-55-1
MDL Number
MFCD13151977
PubChem SID
162088204
PubChem CID
45594293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 45594293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.91885746  H Acceptors
H Donor LogD (pH = 5.5) -3.0034428 
LogD (pH = 7.4) -3.004735  Log P -3.0000136 
Molar Refractivity 41.8681 cm3 Polarizability 16.48107 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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