Home > Compound List > Compound details
387350-90-5 molecular structure
click picture or here to close

1-(4-methanesulfonylphenyl)ethan-1-amine

ChemBase ID: 10216
Molecular Formular: C9H13NO2S
Molecular Mass: 199.27002
Monoisotopic Mass: 199.06669966
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(N)C)S(=O)(=O)C
Canonical SMILES:
CC(c1ccc(cc1)S(=O)(=O)C)N
InChI:
InChI=1S/C9H13NO2S/c1-7(10)8-3-5-9(6-4-8)13(2,11)12/h3-7H,10H2,1-2H3
InChIKey:
XJAMLZUKCSRXAF-UHFFFAOYSA-N

Cite this record

CBID:10216 http://www.chembase.cn/molecule-10216.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methanesulfonylphenyl)ethan-1-amine
IUPAC Traditional name
1-(4-methanesulfonylphenyl)ethanamine
Synonyms
1-[4-(Methylsulphonyl)phenyl]ethylamine
4-(1-Aminoethyl)phenyl methyl sulphone
alpha-Methyl-4-(methylsulphonyl)benzylamine
α-Methyl-4-(methylsulfonyl)benzylamine
1-[4-(methylsulfonyl)phenyl]ethanamine
CAS Number
387350-90-5
MDL Number
MFCD01319250
PubChem SID
160973523
PubChem CID
2736900

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736900 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.698029  H Acceptors
H Donor LogD (pH = 5.5) -2.5755148 
LogD (pH = 7.4) -1.3434564  Log P 0.3558978 
Molar Refractivity 52.9538 cm3 Polarizability 21.508726 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
62-65°C expand Show data source
65-67°C expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle