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23031-78-9 molecular structure
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1,2-benzothiazol-3-amine

ChemBase ID: 67611
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
s1nc(c2ccccc12)N
Canonical SMILES:
Nc1nsc2c1cccc2
InChI:
InChI=1S/C7H6N2S/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)
InChIKey:
WIJQCPIRWXSWQG-UHFFFAOYSA-N

Cite this record

CBID:67611 http://www.chembase.cn/molecule-67611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-benzothiazol-3-amine
IUPAC Traditional name
1,2-benzothiazol-3-amine
Synonyms
1,2-Benzisothiazol-3-amine
CAS Number
23031-78-9
MDL Number
MFCD00726295
PubChem SID
162033346
PubChem CID
89966

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 89966 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.885214  H Acceptors
H Donor LogD (pH = 5.5) 1.8027452 
LogD (pH = 7.4) 1.8039582  Log P 1.8039737 
Molar Refractivity 43.2472 cm3 Polarizability 16.751564 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
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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