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16582-59-5 molecular structure
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4,6-dichloro-1,3-benzothiazol-2-amine

ChemBase ID: 113829
Molecular Formular: C7H4Cl2N2S
Molecular Mass: 219.09106
Monoisotopic Mass: 217.9472245
SMILES and InChIs

SMILES:
n1c2c(sc1N)cc(cc2Cl)Cl
Canonical SMILES:
Clc1cc(Cl)c2c(c1)sc(n2)N
InChI:
InChI=1S/C7H4Cl2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
InChIKey:
UZGRZSHGRZYCQV-UHFFFAOYSA-N

Cite this record

CBID:113829 http://www.chembase.cn/molecule-113829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-1,3-benzothiazol-2-amine
IUPAC Traditional name
4,6-dichloro-1,3-benzothiazol-2-amine
Synonyms
4,6-dichloro-1,3-benzothiazol-2-amine
2-Amino-4,6-dichlorobenzothiazole
4,6-Dichloro-benzothiazol-2-ylamine
CAS Number
16582-59-5
MDL Number
MFCD01123002
PubChem SID
162098997
PubChem CID
112722

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.451286  H Acceptors
H Donor LogD (pH = 5.5) 3.1714745 
LogD (pH = 7.4) 3.1768167  Log P 3.1768851 
Molar Refractivity 50.912 cm3 Polarizability 20.561417 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.905 expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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