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1123-51-9 molecular structure
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1,3-benzothiazol-4-amine

ChemBase ID: 53845
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
s1cnc2c1cccc2N
Canonical SMILES:
Nc1cccc2c1ncs2
InChI:
InChI=1S/C7H6N2S/c8-5-2-1-3-6-7(5)9-4-10-6/h1-4H,8H2
InChIKey:
DUGYIAXAVYWYOR-UHFFFAOYSA-N

Cite this record

CBID:53845 http://www.chembase.cn/molecule-53845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazol-4-amine
IUPAC Traditional name
1,3-benzothiazol-4-amine
Synonyms
Benzothiazol-4-ylamine
CAS Number
1123-51-9
MDL Number
MFCD00672135
PubChem SID
162058608
PubChem CID
298490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
058755 external link Add to cart Please log in.
Data Source Data ID
PubChem 298490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.016808  H Acceptors
H Donor LogD (pH = 5.5) 1.2838893 
LogD (pH = 7.4) 1.2845376  Log P 1.2845458 
Molar Refractivity 41.8291 cm3 Polarizability 16.751978 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
tech expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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