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15850-79-0 molecular structure
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4-ethoxy-1,3-benzothiazol-2-amine

ChemBase ID: 17526
Molecular Formular: C9H10N2OS
Molecular Mass: 194.2535
Monoisotopic Mass: 194.05138395
SMILES and InChIs

SMILES:
c12c(sc(n2)N)cccc1OCC
Canonical SMILES:
CCOc1cccc2c1nc(s2)N
InChI:
InChI=1S/C9H10N2OS/c1-2-12-6-4-3-5-7-8(6)11-9(10)13-7/h3-5H,2H2,1H3,(H2,10,11)
InChIKey:
JHGMOMZRSFGBFV-UHFFFAOYSA-N

Cite this record

CBID:17526 http://www.chembase.cn/molecule-17526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethoxy-1,3-benzothiazol-2-amine
IUPAC Traditional name
4-ethoxy-1,3-benzothiazol-2-amine
Synonyms
4-Ethoxy-benzothiazol-2-ylamine
CAS Number
15850-79-0
MDL Number
MFCD01663343
PubChem SID
160980833
PubChem CID
27508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.136402  H Acceptors
H Donor LogD (pH = 5.5) 2.1603534 
LogD (pH = 7.4) 2.1678362  Log P 2.1679325 
Molar Refractivity 52.5142 cm3 Polarizability 21.103874 Å3
Polar Surface Area 48.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.944 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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