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300345-76-0 molecular structure
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N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide

ChemBase ID: 296546
Molecular Formular: C15H18N2O2S
Molecular Mass: 290.38062
Monoisotopic Mass: 290.10889883
SMILES and InChIs

SMILES:
S(=O)(=O)(N[C@@H](c1ccccc1)[C@H](c1ccccc1)N)C
Canonical SMILES:
N[C@H]([C@H](c1ccccc1)NS(=O)(=O)C)c1ccccc1
InChI:
InChI=1S/C15H18N2O2S/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12/h2-11,14-15,17H,16H2,1H3/t14-,15-/m0/s1
InChIKey:
FSRRNSLQEDUDTP-GJZGRUSLSA-N

Cite this record

CBID:296546 http://www.chembase.cn/molecule-296546.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-diphenylethyl]methanesulfonamide
IUPAC Traditional name
N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide
Synonyms
(1S,2S)-N-Methanesulfonyl-1,2-diphenylethanediamine
(1S,2S)-N-Methylsulfonyl-1,2-diphenylethanediamine
(1S,2S)-N-甲烷磺酰-1,2-二苯乙烷双氨
CAS Number
300345-76-0
MDL Number
MFCD03791037
PubChem SID
180682077
PubChem CID
11226764

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 11226764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.090567  H Acceptors
H Donor LogD (pH = 5.5) -1.3222771 
LogD (pH = 7.4) 0.19996415  Log P 1.2398003 
Molar Refractivity 79.479 cm3 Polarizability 32.27564 Å3
Polar Surface Area 72.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120°C expand Show data source
Optical Rotation
1.8 (c=1 in chloroform) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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