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147123-47-5 molecular structure
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3-aminothiophene-2-carboxamide

ChemBase ID: 9994
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
c1(c(ccs1)N)C(=O)N
Canonical SMILES:
NC(=O)c1sccc1N
InChI:
InChI=1S/C5H6N2OS/c6-3-1-2-9-4(3)5(7)8/h1-2H,6H2,(H2,7,8)
InChIKey:
BKDZTJNNXCNSCK-UHFFFAOYSA-N

Cite this record

CBID:9994 http://www.chembase.cn/molecule-9994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminothiophene-2-carboxamide
IUPAC Traditional name
3-aminothiophene-2-carboxamide
Synonyms
3-Amino-2-carbamoylthiophene
3-Aminothiophene-2-carboxamide 98%
3-Aminothiophene-2-carboxamide
3-Aminothiophene-2-carboxamide
3-氨基噻吩-2-甲酰胺
CAS Number
147123-47-5
EC Number
000-000-0
MDL Number
MFCD00052593
Beilstein Number
7165908
PubChem SID
160973301
24882516
PubChem CID
518993

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.964228  H Acceptors
H Donor LogD (pH = 5.5) 0.5578415 
LogD (pH = 7.4) 0.55784154  Log P 0.55784154 
Molar Refractivity 36.7267 cm3 Polarizability 13.032295 Å3
Polar Surface Area 69.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120 - 122°C expand Show data source
120-122°C expand Show data source
120-122°C expand Show data source
120-124 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.119 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36-43 expand Show data source
Safety Statements
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H317-H319 expand Show data source
GHS Precautionary statements
P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C5H6N2OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 632813 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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