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1293946-41-4 molecular structure
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N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzene-1-sulfonamide

ChemBase ID: 144240
Molecular Formular: C27H34N2O2S
Molecular Mass: 450.63606
Monoisotopic Mass: 450.23409934
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)N[C@@H](c1c(cc(cc1C)C)C)[C@H](c1c(cc(cc1C)C)C)N
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)N[C@H]([C@H](c1c(C)cc(cc1C)C)N)c1c(C)cc(cc1C)C
InChI:
InChI=1S/C27H34N2O2S/c1-16-8-10-23(11-9-16)32(30,31)29-27(25-21(6)14-18(3)15-22(25)7)26(28)24-19(4)12-17(2)13-20(24)5/h8-15,26-27,29H,28H2,1-7H3/t26-,27-/m0/s1
InChIKey:
XAXZXGHDWDUHFH-SVBPBHIXSA-N

Cite this record

CBID:144240 http://www.chembase.cn/molecule-144240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzene-1-sulfonamide
IUPAC Traditional name
N-[(1S,2S)-2-amino-1,2-bis(2,4,6-trimethylphenyl)ethyl]-4-methylbenzenesulfonamide
Synonyms
(1S,2S)-N-p-Tosyl-1,2-dimesitylethylenediamine
CAS Number
1293946-41-4
MDL Number
MFCD18785728
PubChem SID
162238456
PubChem CID
71311049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
732192 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311049 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.3836155  H Acceptors
H Donor LogD (pH = 5.5) 4.3432217 
LogD (pH = 7.4) 5.813413  Log P 7.0130854 
Molar Refractivity 134.9164 cm3 Polarizability 52.367645 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
169-174 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C27H34N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732192 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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