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850568-44-4 molecular structure
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[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid

ChemBase ID: 76488
Molecular Formular: C10H13BO4
Molecular Mass: 208.01882
Monoisotopic Mass: 208.0906893
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CCC(=O)OC)(O)O
Canonical SMILES:
COC(=O)CCc1ccc(cc1)B(O)O
InChI:
InChI=1S/C10H13BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-3,5-6,13-14H,4,7H2,1H3
InChIKey:
XRKIHUXCUIFHAS-UHFFFAOYSA-N

Cite this record

CBID:76488 http://www.chembase.cn/molecule-76488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3-methoxy-3-oxopropyl)phenyl]boronic acid
IUPAC Traditional name
4-(3-methoxy-3-oxopropyl)phenylboronic acid
Synonyms
4-(2-Methoxycarbonylethyl)benzeneboronic acid
4-(2-METHOXYCARBONYLETHYL)PHENYLBORONIC ACID
CAS Number
850568-44-4
MDL Number
MFCD04115640
PubChem SID
162041392
PubChem CID
3779933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3779933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.752491  H Acceptors
H Donor LogD (pH = 5.5) 1.6984586 
LogD (pH = 7.4) 1.6799287  Log P 1.6987 
Molar Refractivity 51.2812 cm3 Polarizability 21.672737 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94°C expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold 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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