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957066-08-9 molecular structure
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[4-(3-acetohydrazido-3-oxopropyl)phenyl]boronic acid

ChemBase ID: 90176
Molecular Formular: C11H15BN2O4
Molecular Mass: 250.0588
Monoisotopic Mass: 250.11248737
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CCC(=O)NNC(=O)C)(O)O
Canonical SMILES:
OB(c1ccc(cc1)CCC(=O)NNC(=O)C)O
InChI:
InChI=1S/C11H15BN2O4/c1-8(15)13-14-11(16)7-4-9-2-5-10(6-3-9)12(17)18/h2-3,5-6,17-18H,4,7H2,1H3,(H,13,15)(H,14,16)
InChIKey:
CCLRZQKQISTSPU-UHFFFAOYSA-N

Cite this record

CBID:90176 http://www.chembase.cn/molecule-90176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3-acetohydrazido-3-oxopropyl)phenyl]boronic acid
IUPAC Traditional name
4-(3-acetohydrazido-3-oxopropyl)phenylboronic acid
Synonyms
(4-(3-(2-Acetylhydrazinyl)-3-oxopropyl)phenyl)boronic acid
4-[3-(2-Acetylhydrazino)-3-oxopropyl]benzeneboronic acid
CAS Number
957066-08-9
PubChem SID
162077016
PubChem CID
44119597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.728653  H Acceptors
H Donor LogD (pH = 5.5) 0.42124584 
LogD (pH = 7.4) 0.4017449  Log P 0.4215 
Molar Refractivity 61.2002 cm3 Polarizability 25.195883 Å3
Polar Surface Area 98.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218-221°C°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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