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373384-14-6 molecular structure
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[3-(dimethylcarbamoyl)phenyl]boronic acid

ChemBase ID: 10553
Molecular Formular: C9H12BNO3
Molecular Mass: 193.00748
Monoisotopic Mass: 193.09102365
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)B(O)O)N(C)C
Canonical SMILES:
CN(C(=O)c1cccc(c1)B(O)O)C
InChI:
InChI=1S/C9H12BNO3/c1-11(2)9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,1-2H3
InChIKey:
DCXXIDMHTQDSLY-UHFFFAOYSA-N

Cite this record

CBID:10553 http://www.chembase.cn/molecule-10553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(dimethylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-(dimethylcarbamoyl)phenylboronic acid
Synonyms
3-(Dimethylaminocarbonyl)benzeneboronic acid
N,N-Dimethyl 3-boronobenzamide
3-(Dimethylcarbamoyl)benzeneboronic acid
(3-(Dimethylcarbamoyl)phenyl)boronic acid
3-(DIMETHYLCARBAMOYL)PHENYLBORONIC ACID
N,N-Dimethylbenzamide-3-boronic acid
CAS Number
373384-14-6
MDL Number
MFCD03412066
PubChem SID
160973860
PubChem CID
2773392

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.608148  H Acceptors
H Donor LogD (pH = 5.5) 0.7835633 
LogD (pH = 7.4) 0.7579448  Log P 0.7839 
Molar Refractivity 49.4753 cm3 Polarizability 20.05731 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
122-128°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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