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99365-40-9 molecular structure
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6-bromo-2,3-dihydro-1H-indol-2-one

ChemBase ID: 67547
Molecular Formular: C8H6BrNO
Molecular Mass: 212.04334
Monoisotopic Mass: 210.96327582
SMILES and InChIs

SMILES:
N1C(=O)Cc2ccc(cc12)Br
Canonical SMILES:
O=C1Cc2c(N1)cc(cc2)Br
InChI:
InChI=1S/C8H6BrNO/c9-6-2-1-5-3-8(11)10-7(5)4-6/h1-2,4H,3H2,(H,10,11)
InChIKey:
JARRYVQFBQVOBE-UHFFFAOYSA-N

Cite this record

CBID:67547 http://www.chembase.cn/molecule-67547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
6-bromo-1,3-dihydroindol-2-one
Synonyms
6-Bromooxindole
6-Bromo-1,3-dihydro-2H-indol-2-one
6-Bromoindolin-2-one
6-Bromo-2-oxindole 97%
6-Bromoindolin-2-one
6-Bromo-1,3-dihydroindol-2-one
6-Bromo-2-indolinone
6-Bromo-2-oxoindoline
6-Bromoindol-2-one
6-Bromooxindole
6-Bromo-2-oxindole
6-bromo-2,3-dihydro-1H-indol-2-one
6-Bromo-2-oxindole
6-溴-2-羟吲哚
CAS Number
99365-40-9
MDL Number
MFCD02179605
PubChem SID
162033282
24881127
PubChem CID
2773289

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.974246  H Acceptors
H Donor LogD (pH = 5.5) 1.8408027 
LogD (pH = 7.4) 1.8407912  Log P 1.8408028 
Molar Refractivity 47.2077 cm3 Polarizability 17.34038 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
216 - 220°C expand Show data source
217-221 °C(lit.) expand Show data source
217-221°C expand Show data source
Hydrophobicity(logP)
1.828 expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H6BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 586595 external link
Packaging
500 mg in glass bottle
Toronto Research Chemicals - B684310 external link
An indolinone derivative used for the preparation of p38α inhibitors as potential antiinflammatories.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Eastwood, P., et al.: Bioorg. Med. Chem. Lett., 21, 5270 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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