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850567-42-9 molecular structure
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{3-[(3-bromopropyl)carbamoyl]phenyl}boronic acid

ChemBase ID: 88100
Molecular Formular: C10H13BBrNO3
Molecular Mass: 285.93012
Monoisotopic Mass: 285.01718568
SMILES and InChIs

SMILES:
B(c1cc(ccc1)C(=O)NCCCBr)(O)O
Canonical SMILES:
BrCCCNC(=O)c1cccc(c1)B(O)O
InChI:
InChI=1S/C10H13BBrNO3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,5-6H2,(H,13,14)
InChIKey:
UCDZSVDQSVCTSO-UHFFFAOYSA-N

Cite this record

CBID:88100 http://www.chembase.cn/molecule-88100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(3-bromopropyl)carbamoyl]phenyl}boronic acid
IUPAC Traditional name
3-[(3-bromopropyl)carbamoyl]phenylboronic acid
Synonyms
N-(3-Bromopropyl) 3-Boronobenzamide
3-(3-Bromopropylcarbamoyl)benzeneboronic acid 97%
3-(3-BROMOPROPYLCARBAMOYL)BENZENEBORONIC ACID
3-[(3-Bromopropyl)carbamoyl]phenylboronic acid
3-(3-Bromopropylcarbamoyl)benzeneboronic acid
3-(3-溴丙基氨甲酰基)苯硼酸
CAS Number
850567-42-9
MDL Number
MFCD06659892
PubChem SID
162075140
PubChem CID
44119140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.6091385  H Acceptors
H Donor LogD (pH = 5.5) 1.356064 
LogD (pH = 7.4) 1.3305023  Log P 1.3564 
Molar Refractivity 61.7708 cm3 Polarizability 24.670515 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-99°C expand Show data source
97-99°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
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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