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70918-74-0 molecular structure
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1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride

ChemBase ID: 91263
Molecular Formular: C13H17ClN2O3
Molecular Mass: 284.73868
Monoisotopic Mass: 284.09277009
SMILES and InChIs

SMILES:
O1c2c(cccc2)OCC1C(=O)N1CCNCC1.Cl
Canonical SMILES:
O=C(C1COc2c(O1)cccc2)N1CCNCC1.Cl
InChI:
InChI=1S/C13H16N2O3.ClH/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12;/h1-4,12,14H,5-9H2;1H
InChIKey:
TUKBWYXLYINULI-UHFFFAOYSA-N

Cite this record

CBID:91263 http://www.chembase.cn/molecule-91263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride
IUPAC Traditional name
1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine hydrochloride
Synonyms
N-(1,4-Benzodioxan-2-carbonyl)piperazine hydrochloride 98%
(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone hydrochloride
CAS Number
70918-74-0
MDL Number
MFCD00729051
PubChem SID
162077967
PubChem CID
2822434

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2822434 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.670541  H Acceptors
H Donor LogD (pH = 5.5) -1.993973 
LogD (pH = 7.4) -0.27994475  Log P 0.2807991 
Molar Refractivity 65.2163 cm3 Polarizability 25.86707 Å3
Polar Surface Area 50.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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