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874219-37-1 molecular structure
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{3-fluoro-5-[2-(N-methylformamido)ethyl]phenyl}boronic acid

ChemBase ID: 298276
Molecular Formular: C10H13BFNO3
Molecular Mass: 225.0245232
Monoisotopic Mass: 225.0972519
SMILES and InChIs

SMILES:
B(c1cc(cc(c1)F)CCN(C)C=O)(O)O
Canonical SMILES:
O=CN(CCc1cc(F)cc(c1)B(O)O)C
InChI:
InChI=1S/C10H13BFNO3/c1-13(7-14)3-2-8-4-9(11(15)16)6-10(12)5-8/h4-7,15-16H,2-3H2,1H3
InChIKey:
VMMYAUAZRUFOTA-UHFFFAOYSA-N

Cite this record

CBID:298276 http://www.chembase.cn/molecule-298276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-fluoro-5-[2-(N-methylformamido)ethyl]phenyl}boronic acid
IUPAC Traditional name
3-fluoro-5-[2-(N-methylformamido)ethyl]phenylboronic acid
Synonyms
N-Propyl 3-borono-5-fluorobenzamide
3-Fluoro-5-(n-propylcarbamoyl)benzeneboronic acid
3-氟-5-(正丙基氨甲酰基)苯硼酸
CAS Number
874219-37-1
MDL Number
MFCD08235054
PubChem SID
180683807
PubChem CID
73995447

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995447 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.57381  H Acceptors
H Donor LogD (pH = 5.5) 1.1195357 
LogD (pH = 7.4) 1.0918766  Log P 1.1199 
Molar Refractivity 53.8983 cm3 Polarizability 21.824202 Å3
Polar Surface Area 60.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-97°C 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
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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