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885280-31-9 molecular structure
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[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methanamine

ChemBase ID: 810843
Molecular Formular: C10H9FN2S
Molecular Mass: 208.2552632
Monoisotopic Mass: 208.04704752
SMILES and InChIs

SMILES:
C(N)c1nc(sc1)c1cc(ccc1)F
Canonical SMILES:
NCc1csc(n1)c1cccc(c1)F
InChI:
InChI=1S/C10H9FN2S/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10/h1-4,6H,5,12H2
InChIKey:
BAFDWACDUQQWDS-UHFFFAOYSA-N

Cite this record

CBID:810843 http://www.chembase.cn/molecule-810843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methanamine
IUPAC Traditional name
[2-(3-fluorophenyl)-1,3-thiazol-4-yl]methanamine
Synonyms
2-(3-FLUOROPHENYL)-4-THIAZOLEMETHANAMINE
CAS Number
885280-31-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29813 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29813 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.564533  LogD (pH = 7.4) 1.0986779 
Log P 2.006751  Molar Refractivity 64.5356 cm3
Polarizability 21.40153 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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