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860173-98-4 molecular structure
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1-[(2R)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazine

ChemBase ID: 800966
Molecular Formular: C13H16N2O3
Molecular Mass: 248.27774
Monoisotopic Mass: 248.11609238
SMILES and InChIs

SMILES:
C(=O)(N1CCNCC1)[C@@H]1Oc2c(OC1)cccc2
Canonical SMILES:
O=C([C@H]1COc2c(O1)cccc2)N1CCNCC1
InChI:
InChI=1S/C13H16N2O3/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/t12-/m1/s1
InChIKey:
FLUPDJNTYCSBJZ-GFCCVEGCSA-N

Cite this record

CBID:800966 http://www.chembase.cn/molecule-800966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazine
IUPAC Traditional name
1-[(2R)-2,3-dihydro-1,4-benzodioxine-2-carbonyl]piperazine
Synonyms
(R)-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-piperazin-1-yl-methanone
CAS Number
860173-98-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17142 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17142 external link Add to cart Please log in.
Data Source Data ID

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

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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