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34801-14-4 molecular structure
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4-(5-bromothiophen-2-yl)-1,3-thiazol-2-amine

ChemBase ID: 65015
Molecular Formular: C7H5BrN2S2
Molecular Mass: 261.162
Monoisotopic Mass: 259.90775217
SMILES and InChIs

SMILES:
s1cc(nc1N)c1sc(cc1)Br
Canonical SMILES:
Brc1ccc(s1)c1csc(n1)N
InChI:
InChI=1S/C7H5BrN2S2/c8-6-2-1-5(12-6)4-3-11-7(9)10-4/h1-3H,(H2,9,10)
InChIKey:
MMZHPDCFNLBMBY-UHFFFAOYSA-N

Cite this record

CBID:65015 http://www.chembase.cn/molecule-65015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-bromothiophen-2-yl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(5-bromothiophen-2-yl)-1,3-thiazol-2-amine
Synonyms
4-(5-Bromothiophen-2-yl)thiazol-2-amine
4-(5-bromo-2-thienyl)-1,3-thiazol-2-amine
4-(5-Bromo-thiophen-2-yl)-thiazol-2-ylamine
CAS Number
34801-14-4
MDL Number
MFCD01812622
PubChem SID
162030754
PubChem CID
725239

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.571423  H Acceptors
H Donor LogD (pH = 5.5) 3.224371 
LogD (pH = 7.4) 3.2322338  Log P 3.232335 
Molar Refractivity 53.8769 cm3 Polarizability 21.762957 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 188°C expand Show data source
Partition Coefficient
2.764 expand Show data source
Hydrophobicity(logP)
3.08 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
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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