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158465-13-5 molecular structure
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5,7-dichloro-1,3-benzothiazol-2-amine

ChemBase ID: 288533
Molecular Formular: C7H4Cl2N2S
Molecular Mass: 219.09106
Monoisotopic Mass: 217.9472245
SMILES and InChIs

SMILES:
Nc1nc2c(s1)c(Cl)cc(Cl)c2
Canonical SMILES:
Clc1cc(Cl)c2c(c1)nc(s2)N
InChI:
InChI=1S/C7H4Cl2N2S/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H,(H2,10,11)
InChIKey:
SZOSKIQVUBIDGL-UHFFFAOYSA-N

Cite this record

CBID:288533 http://www.chembase.cn/molecule-288533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dichloro-1,3-benzothiazol-2-amine
IUPAC Traditional name
5,7-dichloro-1,3-benzothiazol-2-amine
Synonyms
5,7-Dichlorobenzo[d]thiazol-2-amine
CAS Number
158465-13-5
MDL Number
MFCD10693482
PubChem SID
180674064
PubChem CID
43120177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD208693 Please log in.
Data Source Data ID
PubChem 43120177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.40588  H Acceptors
H Donor LogD (pH = 5.5) 3.1585405 
LogD (pH = 7.4) 3.1766489  Log P 3.1768851 
Molar Refractivity 50.912 cm3 Polarizability 20.55949 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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