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74821-70-8 molecular structure
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5-chloro-6-methoxy-1,3-benzothiazol-2-amine

ChemBase ID: 14881
Molecular Formular: C8H7ClN2OS
Molecular Mass: 214.67198
Monoisotopic Mass: 213.99676153
SMILES and InChIs

SMILES:
c12c(cc(c(c1)OC)Cl)nc(s2)N
Canonical SMILES:
COc1cc2sc(nc2cc1Cl)N
InChI:
InChI=1S/C8H7ClN2OS/c1-12-6-3-7-5(2-4(6)9)11-8(10)13-7/h2-3H,1H3,(H2,10,11)
InChIKey:
WSLXLABOEWJWJL-UHFFFAOYSA-N

Cite this record

CBID:14881 http://www.chembase.cn/molecule-14881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-methoxy-1,3-benzothiazol-2-amine
IUPAC Traditional name
5-chloro-6-methoxy-1,3-benzothiazol-2-amine
Synonyms
5-Chloro-6-methoxy-benzothiazol-2-ylamine
5-chloro-6-methoxybenzo[d]thiazol-2-amine
CAS Number
74821-70-8
MDL Number
MFCD04113994
PubChem SID
160978188
PubChem CID
945354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 945354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.520536  H Acceptors
H Donor LogD (pH = 5.5) 2.3606572 
LogD (pH = 7.4) 2.414435  Log P 2.4151692 
Molar Refractivity 52.5704 cm3 Polarizability 21.172709 Å3
Polar Surface Area 48.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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