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1076199-22-8 molecular structure
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tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate

ChemBase ID: 162539
Molecular Formular: C18H24N2O5
Molecular Mass: 348.39356
Monoisotopic Mass: 348.16852188
SMILES and InChIs

SMILES:
N1(CCN(CC1)C(=O)C1Oc2c(OC1)cccc2)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(C1COc2c(O1)cccc2)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-10-8-19(9-11-20)16(21)15-12-23-13-6-4-5-7-14(13)24-15/h4-7,15H,8-12H2,1-3H3
InChIKey:
VGZNAIDAUTTZNO-UHFFFAOYSA-N

Cite this record

CBID:162539 http://www.chembase.cn/molecule-162539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazine-1-carboxylate
Synonyms
N-Boc-N’-(1,4-benzodioxan-2-ylcarbonyl)piperazine
4-[(2,3-Dihydro-1,4-benzodioxin-2-yl)carbonyl]-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester
4-Boc-1-(1,4-benzodioxan-2-ylcarbonyl)piperazine
CAS Number
1076199-22-8
PubChem SID
162256674
PubChem CID
45038393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B625100 external link Add to cart
PubChem 45038393 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 45038393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.670138  H Acceptors
H Donor LogD (pH = 5.5) 1.5639921 
LogD (pH = 7.4) 1.5639899  Log P 1.5639921 
Molar Refractivity 90.2114 cm3 Polarizability 35.489933 Å3
Polar Surface Area 68.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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