Home > Compound List > Compound details
66356-54-5 molecular structure
click picture or here to close

2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine

ChemBase ID: 160145
Molecular Formular: C9H16N2OS
Molecular Mass: 200.30114
Monoisotopic Mass: 200.09833414
SMILES and InChIs

SMILES:
c1(ccc(o1)CSCCN)CNC
Canonical SMILES:
CNCc1ccc(o1)CSCCN
InChI:
InChI=1S/C9H16N2OS/c1-11-6-8-2-3-9(12-8)7-13-5-4-10/h2-3,11H,4-7,10H2,1H3
InChIKey:
JRQYKULIUYUIQS-UHFFFAOYSA-N

Cite this record

CBID:160145 http://www.chembase.cn/molecule-160145.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethan-1-amine
IUPAC Traditional name
2-[({5-[(methylamino)methyl]furan-2-yl}methyl)sulfanyl]ethanamine
Synonyms
2-[[[5-(Methylamino)methyl-2-furanyl]methyl]thio]ethanamine
5-[[(2-Aminoethyl)thio]methyl]-N-methyl-2-furanmethanamine
CAS Number
66356-54-5
PubChem SID
162254280
PubChem CID
20209492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A609530 external link Add to cart
PubChem 20209492 external link
Data Source Data ID Price
TRC
A609530 external link Add to cart Please log in.
Data Source Data ID
PubChem 20209492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -5.528738  LogD (pH = 7.4) -3.0464108 
Log P 0.17029455  Molar Refractivity 57.3769 cm3
Polarizability 22.508905 Å3 Polar Surface Area 51.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Red Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A609530 external link
Intermediate in the preparation of Ranitidine derivatives.

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