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1241678-08-9 molecular structure
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tert-butyl 3-(2H-1,3-benzodioxol-5-yl)piperazine-1-carboxylate

ChemBase ID: 810758
Molecular Formular: C16H22N2O4
Molecular Mass: 306.35688
Monoisotopic Mass: 306.15795719
SMILES and InChIs

SMILES:
C1C(NCCN1C(=O)OC(C)(C)C)c1cc2c(OCO2)cc1
Canonical SMILES:
O=C(N1CCNC(C1)c1ccc2c(c1)OCO2)OC(C)(C)C
InChI:
InChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18-7-6-17-12(9-18)11-4-5-13-14(8-11)21-10-20-13/h4-5,8,12,17H,6-7,9-10H2,1-3H3
InChIKey:
XLPLNERULMLZNH-UHFFFAOYSA-N

Cite this record

CBID:810758 http://www.chembase.cn/molecule-810758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(2H-1,3-benzodioxol-5-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(2H-1,3-benzodioxol-5-yl)piperazine-1-carboxylate
Synonyms
3-BENZO[1,3]DIOXOL-5-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
1241678-08-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29679 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5222805  LogD (pH = 7.4) 1.8351127 
Log P 1.96186  Molar Refractivity 80.4936 cm3
Polarizability 32.08309 Å3 Polar Surface Area 60.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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