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886771-14-8 molecular structure
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tert-butyl 3-(pyridin-4-yl)piperazine-1-carboxylate

ChemBase ID: 805648
Molecular Formular: C14H21N3O2
Molecular Mass: 263.33544
Monoisotopic Mass: 263.16337693
SMILES and InChIs

SMILES:
C1C(NCCN1C(=O)OC(C)(C)C)c1ccncc1
Canonical SMILES:
O=C(N1CCNC(C1)c1ccncc1)OC(C)(C)C
InChI:
InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-9-8-16-12(10-17)11-4-6-15-7-5-11/h4-7,12,16H,8-10H2,1-3H3
InChIKey:
WEMMCZNXZKRCMF-UHFFFAOYSA-N

Cite this record

CBID:805648 http://www.chembase.cn/molecule-805648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(pyridin-4-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(pyridin-4-yl)piperazine-1-carboxylate
Synonyms
3-PYRIDIN-4-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
886771-14-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22953 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22953 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2514962  LogD (pH = 7.4) 1.0112017 
Log P 1.120954  Molar Refractivity 72.5698 cm3
Polarizability 28.699512 Å3 Polar Surface Area 54.46 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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