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1027160-12-8 molecular structure
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2-[3-(1-cyano-1-methylethyl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile

ChemBase ID: 178276
Molecular Formular: C15H16Br2N2
Molecular Mass: 384.10894
Monoisotopic Mass: 381.96802252
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N)C(Br)Br
Canonical SMILES:
N#CC(c1cc(cc(c1)C(C#N)(C)C)C(Br)Br)(C)C
InChI:
InChI=1S/C15H16Br2N2/c1-14(2,8-18)11-5-10(13(16)17)6-12(7-11)15(3,4)9-19/h5-7,13H,1-4H3
InChIKey:
AJUNARPIHUBZNV-UHFFFAOYSA-N

Cite this record

CBID:178276 http://www.chembase.cn/molecule-178276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(1-cyano-1-methylethyl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile
IUPAC Traditional name
2-[3-(1-cyano-1-methylethyl)-5-(dibromomethyl)phenyl]-2-methylpropanenitrile
Synonyms
2,2’-[5-(Dibromomethyl)-1,3-phenylene]-bis(methylpropionitrile)
α,α,α',α'-Tetramethyl-5-(dibromomethyl)-1,3-benzenediacetonitrile
CAS Number
1027160-12-8
PubChem SID
164234186
PubChem CID
16666890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T291495 external link Add to cart
PubChem 16666890 external link
Data Source Data ID Price
TRC
T291495 external link Add to cart Please log in.
Data Source Data ID
PubChem 16666890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3248863  LogD (pH = 7.4) 4.3248863 
Log P 4.3248863  Molar Refractivity 85.337 cm3
Polarizability 32.047726 Å3 Polar Surface Area 47.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
125-127°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T291495 external link
An impurity of Anastrozole (A637425) (impurity E).

REFERENCES

REFERENCES

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  • • Ge, Z., et al.: J. Med. Chem., 13, 146 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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