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871332-69-3 molecular structure
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[4-chloro-3-(ethylcarbamoyl)phenyl]boronic acid

ChemBase ID: 287604
Molecular Formular: C9H11BClNO3
Molecular Mass: 227.45254
Monoisotopic Mass: 227.0520513
SMILES and InChIs

SMILES:
O=C(c1cc(B(O)O)ccc1Cl)NCC
Canonical SMILES:
CCNC(=O)c1cc(ccc1Cl)B(O)O
InChI:
InChI=1S/C9H11BClNO3/c1-2-12-9(13)7-5-6(10(14)15)3-4-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKey:
YMJAUMCTGHBWQK-UHFFFAOYSA-N

Cite this record

CBID:287604 http://www.chembase.cn/molecule-287604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-chloro-3-(ethylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
4-chloro-3-(ethylcarbamoyl)phenylboronic acid
Synonyms
(4-Chloro-3-(ethylcarbamoyl)phenyl)boronic acid
CAS Number
871332-69-3
MDL Number
MFCD07783861
PubChem SID
180673135
PubChem CID
44886932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD158591 Please log in.
Data Source Data ID
PubChem 44886932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.610121  H Acceptors
H Donor LogD (pH = 5.5) 1.3975649 
LogD (pH = 7.4) 1.372059  Log P 1.3979 
Molar Refractivity 54.132 cm3 Polarizability 21.994013 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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