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850567-30-5 molecular structure
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[3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid

ChemBase ID: 75808
Molecular Formular: C13H18BNO3
Molecular Mass: 247.09792
Monoisotopic Mass: 247.13797384
SMILES and InChIs

SMILES:
O=C(N1CCC(CC1)C)c1cccc(c1)B(O)O
Canonical SMILES:
CC1CCN(CC1)C(=O)c1cccc(c1)B(O)O
InChI:
InChI=1S/C13H18BNO3/c1-10-5-7-15(8-6-10)13(16)11-3-2-4-12(9-11)14(17)18/h2-4,9-10,17-18H,5-8H2,1H3
InChIKey:
KDLCYMDXPOEVCG-UHFFFAOYSA-N

Cite this record

CBID:75808 http://www.chembase.cn/molecule-75808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid
IUPAC Traditional name
3-(4-methylpiperidine-1-carbonyl)phenylboronic acid
Synonyms
[3-(4-Methylpiperidine-1-carbonyl)]benzeneboronic acid
3-(4-Methyl-1-piperidinylcarbonyl)benzeneboronic acid
3-(4-METHYLPIPERIDINE-1-CARBONYL)PHENYLBORONIC ACID
3-(4-甲基-1-哌啶羰基)苯硼酸
CAS Number
850567-30-5
MDL Number
MFCD04115704
PubChem SID
162040726
PubChem CID
44118529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44118529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.607833  H Acceptors
H Donor LogD (pH = 5.5) 1.835963 
LogD (pH = 7.4) 1.8103266  Log P 1.8363 
Molar Refractivity 66.1659 cm3 Polarizability 26.685877 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-162°C expand Show data source
158-162°C 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
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

INTERNET

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