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73955-61-0 molecular structure
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3,4,4-trimethyl-1-(4-methylbenzenesulfonyl)imidazolidine

ChemBase ID: 131104
Molecular Formular: C13H20N2O2S
Molecular Mass: 268.3751
Monoisotopic Mass: 268.12454889
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CC(N(C1)C)(C)C
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)N1CN(C(C1)(C)C)C
InChI:
InChI=1S/C13H20N2O2S/c1-11-5-7-12(8-6-11)18(16,17)15-9-13(2,3)14(4)10-15/h5-8H,9-10H2,1-4H3
InChIKey:
PAPAFDSNHZAZHR-UHFFFAOYSA-N

Cite this record

CBID:131104 http://www.chembase.cn/molecule-131104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4,4-trimethyl-1-(4-methylbenzenesulfonyl)imidazolidine
IUPAC Traditional name
3,4,4-trimethyl-1-(4-methylbenzenesulfonyl)imidazolidine
Synonyms
1-(p-Tosyl)-3,4,4-trimethylimidazolidine
1-(对甲苯磺酰)-3,4,4-三甲基咪唑烷
CAS Number
73955-61-0
MDL Number
MFCD00013345
PubChem SID
24900295
162225382
24859088
PubChem CID
126588

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 126588 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0225713  LogD (pH = 7.4) 2.191776 
Log P 2.1944222  Molar Refractivity 72.9671 cm3
Polarizability 29.210667 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
66-67 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C13H20N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T5531 external link
Application
四氢叶酸辅酶模型,用于单碳单位的"仿生转移"。

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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