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1256355-23-3 molecular structure
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[3-(dimethylamino)phenyl]boronic acid hydrochloride

ChemBase ID: 68627
Molecular Formular: C8H13BClNO2
Molecular Mass: 201.45832
Monoisotopic Mass: 201.07278674
SMILES and InChIs

SMILES:
c1(cc(ccc1)N(C)C)B(O)O.Cl
Canonical SMILES:
OB(c1cccc(c1)N(C)C)O.Cl
InChI:
InChI=1S/C8H12BNO2.ClH/c1-10(2)8-5-3-4-7(6-8)9(11)12;/h3-6,11-12H,1-2H3;1H
InChIKey:
QDYZZIRCCVRLBI-UHFFFAOYSA-N

Cite this record

CBID:68627 http://www.chembase.cn/molecule-68627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(dimethylamino)phenyl]boronic acid hydrochloride
IUPAC Traditional name
3-(dimethylamino)phenylboronic acid hydrochloride
Synonyms
3-(N,N-Dimethylamino)phenylboronic acid hydrochloride
3-DIMETHYLAMINOPHENYLBORONIC ACID HCL
CAS Number
1256355-23-3
MDL Number
MFCD04112542
PubChem SID
162034357
PubChem CID
44754897

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.780237  H Acceptors
H Donor LogD (pH = 5.5) 1.8972112 
LogD (pH = 7.4) 1.8864782  Log P 1.9042 
Molar Refractivity 45.0321 cm3 Polarizability 18.353842 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% 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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