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24435-45-8 molecular structure
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tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydropyridazin-1-yl]piperidine-1-carboxylate

ChemBase ID: 796152
Molecular Formular: C20H34BN3O4
Molecular Mass: 391.31266
Monoisotopic Mass: 391.26423698
SMILES and InChIs

SMILES:
C1(CCN(CC1)C(=O)OC(C)(C)C)n1[nH]ccc(c1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)n1[nH]ccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C20H34BN3O4/c1-18(2,3)26-17(25)23-12-9-16(10-13-23)24-14-15(8-11-22-24)21-27-19(4,5)20(6,7)28-21/h8,11,14,16,22H,9-10,12-13H2,1-7H3
InChIKey:
CWOXUSRHWCCTIA-UHFFFAOYSA-N

Cite this record

CBID:796152 http://www.chembase.cn/molecule-796152.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)-1,2-dihydropyridazin-1-yl]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridazin-1-yl]piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyridazin-1(2H)-yl)piperidine-1-carboxylate
CAS Number
24435-45-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1672 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1672 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.106859  LogD (pH = 7.4) 2.1280234 
Log P 2.1283  Molar Refractivity 115.9502 cm3
H Acceptors H Donor
Polarizability 42.44806 Å3 Polar Surface Area 63.27 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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