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850567-21-4 molecular structure
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{3-[(N-methylformamido)methyl]phenyl}boronic acid

ChemBase ID: 298225
Molecular Formular: C9H12BNO3
Molecular Mass: 193.00748
Monoisotopic Mass: 193.09102365
SMILES and InChIs

SMILES:
B(c1cccc(c1)CN(C)C=O)(O)O
Canonical SMILES:
O=CN(Cc1cccc(c1)B(O)O)C
InChI:
InChI=1S/C9H12BNO3/c1-11(7-12)6-8-3-2-4-9(5-8)10(13)14/h2-5,7,13-14H,6H2,1H3
InChIKey:
VTWUXTLEDMCYTQ-UHFFFAOYSA-N

Cite this record

CBID:298225 http://www.chembase.cn/molecule-298225.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(N-methylformamido)methyl]phenyl}boronic acid
IUPAC Traditional name
3-[(N-methylformamido)methyl]phenylboronic acid
Synonyms
3-(Ethylcarbamoyl)benzeneboronic acid
3-(乙基氨甲酰基)苯硼酸
CAS Number
850567-21-4
MDL Number
MFCD04115689
PubChem SID
180683756
PubChem CID
73995413

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.73114  H Acceptors
H Donor LogD (pH = 5.5) 0.72844636 
LogD (pH = 7.4) 0.70900387  Log P 0.7287 
Molar Refractivity 48.9269 cm3 Polarizability 20.267946 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
106-116°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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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