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37859-28-2 molecular structure
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4-(1,3-benzothiazol-2-ylmethyl)aniline

ChemBase ID: 28653
Molecular Formular: C14H12N2S
Molecular Mass: 240.32348
Monoisotopic Mass: 240.07211939
SMILES and InChIs

SMILES:
n1c(sc2c1cccc2)Cc1ccc(N)cc1
Canonical SMILES:
Nc1ccc(cc1)Cc1nc2c(s1)cccc2
InChI:
InChI=1S/C14H12N2S/c15-11-7-5-10(6-8-11)9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9,15H2
InChIKey:
GUUPKXREMJGASF-UHFFFAOYSA-N

Cite this record

CBID:28653 http://www.chembase.cn/molecule-28653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,3-benzothiazol-2-ylmethyl)aniline
IUPAC Traditional name
4-(1,3-benzothiazol-2-ylmethyl)aniline
Synonyms
4-(1,3-Benzothiazol-2-ylmethyl)aniline
CAS Number
37859-28-2
MDL Number
MFCD03773367
PubChem SID
160991960
PubChem CID
3683919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3683919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2294753  LogD (pH = 7.4) 3.241791 
Log P 3.2419503  Molar Refractivity 70.9917 cm3
Polarizability 28.15012 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
2.92 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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