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850568-32-0 molecular structure
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[4-(dipropylcarbamoyl)phenyl]boronic acid

ChemBase ID: 88571
Molecular Formular: C13H20BNO3
Molecular Mass: 249.1138
Monoisotopic Mass: 249.15362391
SMILES and InChIs

SMILES:
B(c1ccc(cc1)C(=O)N(CCC)CCC)(O)O
Canonical SMILES:
CCCN(C(=O)c1ccc(cc1)B(O)O)CCC
InChI:
InChI=1S/C13H20BNO3/c1-3-9-15(10-4-2)13(16)11-5-7-12(8-6-11)14(17)18/h5-8,17-18H,3-4,9-10H2,1-2H3
InChIKey:
YMGIJQOMEWJVKA-UHFFFAOYSA-N

Cite this record

CBID:88571 http://www.chembase.cn/molecule-88571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(dipropylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
4-(dipropylcarbamoyl)phenylboronic acid
Synonyms
4-(Dipropylcarbamoyl)phenylboronic acid
4-(N,N-Dipropylaminocarbonyl)benzeneboronic acid 98%
4-(DIPROPYLCARBAMOYL)PHENYLBORONIC ACID
CAS Number
850568-32-0
MDL Number
MFCD06659883
PubChem SID
162075497
PubChem CID
44119405

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119405 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.594497  H Acceptors
H Donor LogD (pH = 5.5) 2.4057524 
LogD (pH = 7.4) 2.3793404  Log P 2.4061 
Molar Refractivity 68.0205 cm3 Polarizability 27.41278 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
120-124°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
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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