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90323-06-1 molecular structure
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4-(2-nitrophenyl)-1,3-thiazol-2-amine

ChemBase ID: 797311
Molecular Formular: C9H7N3O2S
Molecular Mass: 221.23578
Monoisotopic Mass: 221.02589748
SMILES and InChIs

SMILES:
s1c(nc(c1)c1c(cccc1)[N+](=O)[O-])N
Canonical SMILES:
Nc1scc(n1)c1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H7N3O2S/c10-9-11-7(5-15-9)6-3-1-2-4-8(6)12(13)14/h1-5H,(H2,10,11)
InChIKey:
JJERKMNYIBNFTE-UHFFFAOYSA-N

Cite this record

CBID:797311 http://www.chembase.cn/molecule-797311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-nitrophenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(2-nitrophenyl)-1,3-thiazol-2-amine
Synonyms
4-(2-Nitrophenyl)thiazol-2-aMine
CAS Number
90323-06-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O6759 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O6759 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.450124  LogD (pH = 7.4) 2.4602911 
Log P 2.4604225  Molar Refractivity 56.5248 cm3
Polarizability 22.07059 Å3 Polar Surface Area 82.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 16.585476 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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