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111669-25-1 molecular structure
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tert-butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate

ChemBase ID: 69116
Molecular Formular: C14H22N4O2
Molecular Mass: 278.35008
Monoisotopic Mass: 278.17427596
SMILES and InChIs

SMILES:
N1(CCN(CC1)c1c(cccn1)N)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ncccc1N)OC(C)(C)C
InChI:
InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-9-7-17(8-10-18)12-11(15)5-4-6-16-12/h4-6H,7-10,15H2,1-3H3
InChIKey:
CBTYZJKYXVDWOG-UHFFFAOYSA-N

Cite this record

CBID:69116 http://www.chembase.cn/molecule-69116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(3-aminopyridin-2-yl)piperazine-1-carboxylate
Synonyms
1-Boc-4-(3-Aminopyridin-2-yl)piperazine
CAS Number
111669-25-1
PubChem SID
162034845
PubChem CID
2756375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2756375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.17831323  LogD (pH = 7.4) 1.2419025 
Log P 1.3764135  Molar Refractivity 79.0941 cm3
Polarizability 29.473837 Å3 Polar Surface Area 71.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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