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101055-56-5 molecular structure
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(2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one

ChemBase ID: 138693
Molecular Formular: C15H20N2O2
Molecular Mass: 260.3315
Monoisotopic Mass: 260.15247789
SMILES and InChIs

SMILES:
CC(C)(C)[C@H]1N(C(=O)CN1C(=O)c1ccccc1)C
Canonical SMILES:
O=C1CN([C@H](N1C)C(C)(C)C)C(=O)c1ccccc1
InChI:
InChI=1S/C15H20N2O2/c1-15(2,3)14-16(4)12(18)10-17(14)13(19)11-8-6-5-7-9-11/h5-9,14H,10H2,1-4H3/t14-/m0/s1
InChIKey:
QMSFVKQUCYMTLD-AWEZNQCLSA-N

Cite this record

CBID:138693 http://www.chembase.cn/molecule-138693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one
IUPAC Traditional name
(2S)-1-benzoyl-2-tert-butyl-3-methylimidazolidin-4-one
Synonyms
(S)-1-Benzoyl-2-tert-butyl-3-methyl-4-imidazolidinone
(S)-(+)-1-Benzoyl-2-tert-butyl-3-methyl-4-imidazolidinone
(S)-1-苯甲酰-2-叔丁基-3-甲基-4-咪唑烷酮
(S)-(+)-1-苯甲酰-2-叔丁基-3-甲基-4-咪唑烷酮
CAS Number
101055-56-5
MDL Number
MFCD00040620
Beilstein Number
3652381
PubChem SID
162232944
PubChem CID
688128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
337552 external link Add to cart Please log in.
Data Source Data ID
PubChem 688128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.249954  H Acceptors
H Donor LogD (pH = 5.5) 2.166288 
LogD (pH = 7.4) 2.1662881  Log P 2.1662881 
Molar Refractivity 73.5409 cm3 Polarizability 28.37239 Å3
Polar Surface Area 40.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145-147 °C(lit.) expand Show data source
Optical Rotation
[α]26/D +125°, c = 1 in methylene chloride expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Optical Purity
ee: 99% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C15H20N2O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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