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480424-95-1 molecular structure
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3-{[4-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid

ChemBase ID: 75163
Molecular Formular: C10H12BNO5
Molecular Mass: 237.01698
Monoisotopic Mass: 237.08085289
SMILES and InChIs

SMILES:
B(c1ccc(cc1)NC(=O)CCC(=O)O)(O)O
Canonical SMILES:
O=C(Nc1ccc(cc1)B(O)O)CCC(=O)O
InChI:
InChI=1S/C10H12BNO5/c13-9(5-6-10(14)15)12-8-3-1-7(2-4-8)11(16)17/h1-4,16-17H,5-6H2,(H,12,13)(H,14,15)
InChIKey:
VYUCUZOJUHAJLU-UHFFFAOYSA-N

Cite this record

CBID:75163 http://www.chembase.cn/molecule-75163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[4-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid
IUPAC Traditional name
3-{[4-(dihydroxyboranyl)phenyl]carbamoyl}propanoic acid
Synonyms
N-(4-Phenylboronic)succinamic acid
4-[(3-Carboxypropanoyl)amino]benzeneboronic acid
N-(4-Phenylboronic)succinamic acid
N-(4-硼苯)琥珀酰胺酸
CAS Number
480424-95-1
MDL Number
MFCD03789260
PubChem SID
24880948
162040081
PubChem CID
2769393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2769393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.709558  H Acceptors
H Donor LogD (pH = 5.5) -1.0348955 
LogD (pH = 7.4) -2.6454039  Log P 0.7572 
Molar Refractivity 56.3598 cm3 Polarizability 22.693148 Å3
Polar Surface Area 106.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-169 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Linear Formula
(OH)2BC6H4NHCOCH2CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 578754 external link
Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Construction of combinatorial artificial receptor array (CARA)1
• Preparation of hydroxycoumarins and pyranocoumarins via Pechmann condensation and Pd-catalyzed Suzuki coupling as antitumor agents2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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