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1361110-63-5 molecular structure
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4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine

ChemBase ID: 69343
Molecular Formular: C16H23BClNO3
Molecular Mass: 323.62272
Monoisotopic Mass: 323.14595168
SMILES and InChIs

SMILES:
N1(CCOCC1)c1c(cc(cc1)B1OC(C(O1)(C)C)(C)C)Cl
Canonical SMILES:
Clc1cc(ccc1N1CCOCC1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H23BClNO3/c1-15(2)16(3,4)22-17(21-15)12-5-6-14(13(18)11-12)19-7-9-20-10-8-19/h5-6,11H,7-10H2,1-4H3
InChIKey:
SKJAWVMUHVUHMM-UHFFFAOYSA-N

Cite this record

CBID:69343 http://www.chembase.cn/molecule-69343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
IUPAC Traditional name
4-[2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
Synonyms
4-(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine
4-[2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
3-Chloro-4-(4-morpholinyl)benzeneboronic acid pinacol ester
CAS Number
1361110-63-5
MDL Number
MFCD18070979
PubChem SID
162103489
PubChem CID
56965741

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56965741 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3402  LogD (pH = 7.4) 4.3402 
Log P 4.3402  Molar Refractivity 84.021 cm3
Polarizability 34.343803 Å3 Polar Surface Area 30.93 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
expand Show data source
Purity
95% expand Show data source
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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