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348-45-8 molecular structure
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N-(4-fluorophenyl)-1,3-benzothiazol-2-amine

ChemBase ID: 229640
Molecular Formular: C13H9FN2S
Molecular Mass: 244.2873632
Monoisotopic Mass: 244.04704752
SMILES and InChIs

SMILES:
c1(nc2c(s1)cccc2)Nc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)Nc1nc2c(s1)cccc2
InChI:
InChI=1S/C13H9FN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H,15,16)
InChIKey:
KQKQLYWDIYNFJP-UHFFFAOYSA-N

Cite this record

CBID:229640 http://www.chembase.cn/molecule-229640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
IUPAC Traditional name
N-(4-fluorophenyl)-1,3-benzothiazol-2-amine
Synonyms
Benzothiazol-2-yl-(4-fluoro-phenyl)-amine
CAS Number
348-45-8
MDL Number
MFCD02724893
PubChem SID
164285550
PubChem CID
2360905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-02428 external link Add to cart Please log in.
Data Source Data ID
PubChem 2360905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.157492  H Acceptors
H Donor LogD (pH = 5.5) 4.3793845 
LogD (pH = 7.4) 4.3803368  Log P 4.3803496 
Molar Refractivity 65.3046 cm3 Polarizability 25.990063 Å3
Polar Surface Area 24.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
4.805 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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