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832695-88-2 molecular structure
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[3-(methylcarbamoyl)phenyl]boronic acid

ChemBase ID: 74805
Molecular Formular: C8H10BNO3
Molecular Mass: 178.9809
Monoisotopic Mass: 179.07537359
SMILES and InChIs

SMILES:
O=C(c1cccc(c1)B(O)O)NC
Canonical SMILES:
CNC(=O)c1cccc(c1)B(O)O
InChI:
InChI=1S/C8H10BNO3/c1-10-8(11)6-3-2-4-7(5-6)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey:
FYFFPNFUVMBPRZ-UHFFFAOYSA-N

Cite this record

CBID:74805 http://www.chembase.cn/molecule-74805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(methylcarbamoyl)phenyl]boronic acid
IUPAC Traditional name
3-(methylcarbamoyl)phenylboronic acid
Synonyms
3-Borono-N-methylbenzamide
3-(Methylcarbamoyl)benzeneboronic acid
3-(N-METHYLAMINOCARBONYL)PHENYLBORONIC ACID
B-[3-[(Methylamino)carbonyl]phenyl]boronic Acid
3-(Methylcarbamoyl)phenylboronic Acid
[3-(Methylaminocarbonyl)phenyl]boronic Acid
[3-(N-Methylaminocarbonyl)phenyl]boronic Acid
3-(Methylaminocarbonyl)benzeneboronic Acid
CAS Number
832695-88-2
MDL Number
MFCD04038918
PubChem SID
162039723
PubChem CID
2773524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.609295  H Acceptors
H Donor LogD (pH = 5.5) 0.5370641 
LogD (pH = 7.4) 0.5115113  Log P 0.5374 
Molar Refractivity 44.5786 cm3 Polarizability 18.222385 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-124°C expand Show data source
Storage Warning
Harmful/Store under Argon/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M285775 external link
Used in the preparation of thiazolopyridinylacetamide derivatives and analogs for use as PI3K and mTOR kinase inhibitors.

REFERENCES

REFERENCES

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  • • Ashwell, M., et al.: Bioorg. Med. Chem. Lett., 10, 783 (2000)
  • • Arai, Y., et al.: Curr. Opin. Pharmacol., 7, 124 (2000)
  • • Decaux, G., et al.: Lancet, 371, 1624 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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