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20358-00-3 molecular structure
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5-chloro-1,3-benzothiazol-2-amine

ChemBase ID: 69571
Molecular Formular: C7H5ClN2S
Molecular Mass: 184.646
Monoisotopic Mass: 183.98619685
SMILES and InChIs

SMILES:
s1c(nc2c1ccc(c2)Cl)N
Canonical SMILES:
Clc1ccc2c(c1)nc(s2)N
InChI:
InChI=1S/C7H5ClN2S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
InChIKey:
AVVSRALHGMVQQW-UHFFFAOYSA-N

Cite this record

CBID:69571 http://www.chembase.cn/molecule-69571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1,3-benzothiazol-2-amine
IUPAC Traditional name
5-chloro-1,3-benzothiazol-2-amine
Synonyms
2-Amino-5-chlorobenzothiazole
5-chloro-1,3-benzothiazol-2-amine
CAS Number
20358-00-3
MDL Number
MFCD00205355
PubChem SID
162035297
PubChem CID
30120

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.367264  H Acceptors
H Donor LogD (pH = 5.5) 2.549668 
LogD (pH = 7.4) 2.5725403  Log P 2.5728405 
Molar Refractivity 46.1072 cm3 Polarizability 18.6193 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
197 - 199°C expand Show data source
Hydrophobicity(logP)
2.545 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
95+% expand Show data source
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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