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855308-66-6 molecular structure
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4-(5-bromothiophen-2-yl)pyrimidin-2-amine

ChemBase ID: 40569
Molecular Formular: C8H6BrN3S
Molecular Mass: 256.12234
Monoisotopic Mass: 254.94658021
SMILES and InChIs

SMILES:
c1(sc(cc1)Br)c1nc(ncc1)N
Canonical SMILES:
Nc1nccc(n1)c1ccc(s1)Br
InChI:
InChI=1S/C8H6BrN3S/c9-7-2-1-6(13-7)5-3-4-11-8(10)12-5/h1-4H,(H2,10,11,12)
InChIKey:
KXVXIEVIIDZAHN-UHFFFAOYSA-N

Cite this record

CBID:40569 http://www.chembase.cn/molecule-40569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-bromothiophen-2-yl)pyrimidin-2-amine
IUPAC Traditional name
4-(5-bromothiophen-2-yl)pyrimidin-2-amine
Synonyms
4-(5-bromothiophen-2-yl)pyrimidin-2-amine
4-(5-Bromo-2-thienyl)-2-pyrimidinamine
CAS Number
855308-66-6
MDL Number
MFCD03617980
PubChem SID
162045332
PubChem CID
2763548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.396729  H Acceptors
H Donor LogD (pH = 5.5) 2.6421115 
LogD (pH = 7.4) 2.6445367  Log P 2.644568 
Molar Refractivity 55.8055 cm3 Polarizability 22.136131 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189 - 191 °C expand Show data source
189-191°C 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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