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MFCD06213214 molecular structure
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[4-(aminomethyl)phenyl]boronic acid

ChemBase ID: 90853
Molecular Formular: C7H10BNO2
Molecular Mass: 150.9708
Monoisotopic Mass: 151.08045897
SMILES and InChIs

SMILES:
B(c1ccc(cc1)CN)(O)O
Canonical SMILES:
NCc1ccc(cc1)B(O)O
InChI:
InChI=1S/C7H10BNO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,10-11H,5,9H2
InChIKey:
KMWLUGSVWULTHR-UHFFFAOYSA-N

Cite this record

CBID:90853 http://www.chembase.cn/molecule-90853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(aminomethyl)phenyl]boronic acid
IUPAC Traditional name
4-(aminomethyl)phenylboronic acid
Synonyms
4-(Aminomethyl)benzeneboronic acid 97%
MDL Number
MFCD06213214
PubChem SID
162077562
PubChem CID
2734312

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2734312 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.53718  H Acceptors
H Donor LogD (pH = 5.5) -2.5159934 
LogD (pH = 7.4) -1.1192559  Log P -0.1692089 
Molar Refractivity 39.0769 cm3 Polarizability 16.896729 Å3
Polar Surface Area 66.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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