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459423-32-6 molecular structure
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[3-(adamantan-1-yl)-4-methoxyphenyl]boronic acid

ChemBase ID: 92650
Molecular Formular: C17H23BO3
Molecular Mass: 286.17372
Monoisotopic Mass: 286.174025
SMILES and InChIs

SMILES:
B(c1ccc(c(c1)C12CC3CC(C1)CC(C3)C2)OC)(O)O
Canonical SMILES:
COc1ccc(cc1C12CC3CC(C2)CC(C1)C3)B(O)O
InChI:
InChI=1S/C17H23BO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13,19-20H,4-6,8-10H2,1H3
InChIKey:
FPZOBRFHRPQGAA-UHFFFAOYSA-N

Cite this record

CBID:92650 http://www.chembase.cn/molecule-92650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(adamantan-1-yl)-4-methoxyphenyl]boronic acid
IUPAC Traditional name
3-(adamantan-1-yl)-4-methoxyphenylboronic acid
Synonyms
3-(Adamantan-1-yl)-4-methoxybenzeneboronic acid 96%
3-(1-Adamantyl)-4-methoxybenzeneboronic acid
3-(1-金刚烷基)-4-甲氧基苯硼酸
CAS Number
459423-32-6
MDL Number
MFCD08056355
PubChem SID
162079348
PubChem CID
23148592

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23148592 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.885639  H Acceptors
H Donor LogD (pH = 5.5) 3.6825223 
LogD (pH = 7.4) 3.6688068  Log P 3.6827 
Molar Refractivity 77.7748 cm3 Polarizability 32.200676 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
239-242°C expand Show data source
239-242°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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