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940284-98-0 molecular structure
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tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate

ChemBase ID: 290773
Molecular Formular: C19H31BN4O4
Molecular Mass: 390.28484
Monoisotopic Mass: 390.24383589
SMILES and InChIs

SMILES:
O=C(N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ncc(cn1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3
InChIKey:
YODSUBUWTUTLAZ-UHFFFAOYSA-N

Cite this record

CBID:290773 http://www.chembase.cn/molecule-290773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
Synonyms
tert-Butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)piperazine-1-carboxylate
2-(4-BOC-PIPERAZIN-1-YL)PYRIMIDINE-5-BORONIC ACID PINACOL ESTER
CAS Number
940284-98-0
PubChem SID
180676304
PubChem CID
46739020

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46739020 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2755783  LogD (pH = 7.4) 3.2756984 
Log P 3.2757  Molar Refractivity 102.5025 cm3
Polarizability 41.129284 Å3 Polar Surface Area 77.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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