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1216572-03-0 molecular structure
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2-(2-amino-5-chloro-4-{[tris(propan-2-yl)silyl]oxy}phenyl)-4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluorobut-3-yn-2-ol

ChemBase ID: 159930
Molecular Formular: C22H31ClF3NO2Si
Molecular Mass: 462.0207496
Monoisotopic Mass: 461.17646811
SMILES and InChIs

SMILES:
c1c(c(cc(c1N)C(C#CC1CC1)(O)C(F)(F)F)Cl)O[Si](C(C)C)(C(C)C)C(C)C
Canonical SMILES:
Nc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(cc1C(C(F)(F)F)(C#CC1CC1)O)Cl
InChI:
InChI=1S/C22H31ClF3NO2Si/c1-13(2)30(14(3)4,15(5)6)29-20-12-19(27)17(11-18(20)23)21(28,22(24,25)26)10-9-16-7-8-16/h11-16,28H,7-8,27H2,1-6H3
InChIKey:
ANQURARMFOGDLJ-UHFFFAOYSA-N

Cite this record

CBID:159930 http://www.chembase.cn/molecule-159930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-5-chloro-4-{[tris(propan-2-yl)silyl]oxy}phenyl)-4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluorobut-3-yn-2-ol
IUPAC Traditional name
2-{2-amino-5-chloro-4-[(triisopropylsilyl)oxy]phenyl}-4-[(2,2,3,3-2H4)cyclopropyl]-1,1,1-trifluorobut-3-yn-2-ol
Synonyms
2-Amino-5-chloro-α-(2-cyclopropyl-d4-ethynyl)-4-isopropylsilyloxy-α-(trifluoromethyl)benzenemethanol
2-Amino-5-chloro-α-(cyclopropyl-d4-ethynyl)-4-isopropylsilyloxy-α-(trifluoromethyl)benzenemethanol
CAS Number
1216572-03-0
PubChem SID
162254065
PubChem CID
46780230

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A603462 external link Add to cart
PubChem 46780230 external link
Data Source Data ID Price
TRC
A603462 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780230 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.997896  H Acceptors
H Donor LogD (pH = 5.5) 6.0725594 
LogD (pH = 7.4) 6.062082  Log P 6.0729 
Molar Refractivity 113.2596 cm3 Polarizability 44.445347 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Brown Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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