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131052-46-5 molecular structure
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1,3-thiazol-5-ylmethanamine

ChemBase ID: 67023
Molecular Formular: C4H6N2S
Molecular Mass: 114.16884
Monoisotopic Mass: 114.0251692
SMILES and InChIs

SMILES:
s1cncc1CN
Canonical SMILES:
NCc1cncs1
InChI:
InChI=1S/C4H6N2S/c5-1-4-2-6-3-7-4/h2-3H,1,5H2
InChIKey:
XDNQVUAKCAPBIG-UHFFFAOYSA-N

Cite this record

CBID:67023 http://www.chembase.cn/molecule-67023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-thiazol-5-ylmethanamine
(1,3-thiazol-5-yl)methanamine
IUPAC Traditional name
1,3-thiazol-5-ylmethanamine
Synonyms
(1,3-Thiazol-5-yl)methylamine
5-(Aminomethyl)-1,3-thiazole 95+%
Thiazol-5-yl-methylamine
1,3-THIAZOL-5-YLMETHYLAMINE
CAS Number
131052-46-5
161805-76-1
MDL Number
MFCD02853613
PubChem SID
162032759
PubChem CID
5304077

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 Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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