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623588-30-7 molecular structure
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tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate

ChemBase ID: 143900
Molecular Formular: C14H20N2O3S
Molecular Mass: 296.3852
Monoisotopic Mass: 296.11946351
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(s1)C=O
Canonical SMILES:
O=Cc1ccc(s1)N1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)16-8-6-15(7-9-16)12-5-4-11(10-17)20-12/h4-5,10H,6-9H2,1-3H3
InChIKey:
OHGKLOGHIWWLSX-UHFFFAOYSA-N

Cite this record

CBID:143900 http://www.chembase.cn/molecule-143900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(5-formylthiophen-2-yl)piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(5-formyl-2-thienyl)piperazine-1-carboxylate
tert-butyl 4-(5-formyl-2-thienyl)piperazine-1-carboxylate
CAS Number
623588-30-7
MDL Number
MFCD09055398
PubChem SID
162238117
PubChem CID
28065298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28065298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.619934  LogD (pH = 7.4) 2.619934 
Log P 2.619934  Molar Refractivity 78.8709 cm3
Polarizability 29.829597 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C14H20N2O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00547 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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