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161805-76-1 molecular structure
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1,3-thiazol-5-ylmethanamine hydrobromide

ChemBase ID: 24532
Molecular Formular: C4H7BrN2S
Molecular Mass: 195.08078
Monoisotopic Mass: 193.95133123
SMILES and InChIs

SMILES:
n1csc(c1)CN.Br
Canonical SMILES:
NCc1cncs1.Br
InChI:
InChI=1S/C4H6N2S.BrH/c5-1-4-2-6-3-7-4;/h2-3H,1,5H2;1H
InChIKey:
KCRWSAWDSHBBCF-UHFFFAOYSA-N

Cite this record

CBID:24532 http://www.chembase.cn/molecule-24532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-thiazol-5-ylmethanamine hydrobromide
IUPAC Traditional name
1,3-thiazol-5-ylmethanamine hydrobromide
Synonyms
1,3-Thiazol-5-ylmethylamine hydrobromide
CAS Number
161805-76-1
MDL Number
MFCD13176564
PubChem SID
160987839
PubChem CID
53407644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53407644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.739787  LogD (pH = 7.4) -1.1003946 
Log P -0.10975355  Molar Refractivity 29.5239 cm3
Polarizability 11.482743 Å3 Polar Surface Area 38.91 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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