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1150561-69-5 molecular structure
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4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde

ChemBase ID: 291599
Molecular Formular: C17H25BN2O3
Molecular Mass: 316.203
Monoisotopic Mass: 316.19582307
SMILES and InChIs

SMILES:
O=CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
Canonical SMILES:
O=CN1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-7-15(8-6-14)20-11-9-19(13-21)10-12-20/h5-8,13H,9-12H2,1-4H3
InChIKey:
JGUHLQZHMYZBJF-UHFFFAOYSA-N

Cite this record

CBID:291599 http://www.chembase.cn/molecule-291599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde
IUPAC Traditional name
4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carbaldehyde
Synonyms
4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carbaldehyde
CAS Number
1150561-69-5
MDL Number
MFCD12026104
PubChem SID
180677130
PubChem CID
46739522

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231549 Please log in.
Data Source Data ID
PubChem 46739522 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1680381  LogD (pH = 7.4) 3.1680992 
Log P 3.1681  Molar Refractivity 85.9725 cm3
Polarizability 34.82503 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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