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850567-39-4 molecular structure
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[3-(dipropylcarbamoyl)phenyl]boronic acid

ChemBase ID: 88575
Molecular Formular: C13H20BNO3
Molecular Mass: 249.1138
Monoisotopic Mass: 249.15362391
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C(=O)N(CCC)CCC)(O)O
Canonical SMILES:
CCCN(C(=O)c1cccc(c1)B(O)O)CCC
InChI:
InChI=1S/C13H20BNO3/c1-3-8-15(9-4-2)13(16)11-6-5-7-12(10-11)14(17)18/h5-7,10,17-18H,3-4,8-9H2,1-2H3
InChIKey:
FEDZYTLGLQATCT-UHFFFAOYSA-N

Cite this record

CBID:88575 http://www.chembase.cn/molecule-88575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(dipropylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-(dipropylcarbamoyl)phenylboronic acid
Synonyms
3-(Dipropylcarbamoyl)phenylboronic acid
3-(N,N-Dipropylaminocarbonyl)benzeneboronic acid 98%
3-(DIPROPYLCARBAMOYL)PHENYLBORONIC ACID
CAS Number
850567-39-4
MDL Number
MFCD06659889
PubChem SID
162075501
PubChem CID
44119540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.607834  H Acceptors
H Donor LogD (pH = 5.5) 2.405763 
LogD (pH = 7.4) 2.3801267  Log P 2.4061 
Molar Refractivity 68.0205 cm3 Polarizability 27.411963 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
118-120°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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