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22288-78-4 molecular structure
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methyl 3-aminothiophene-2-carboxylate

ChemBase ID: 16321
Molecular Formular: C6H7NO2S
Molecular Mass: 157.19028
Monoisotopic Mass: 157.01974947
SMILES and InChIs

SMILES:
c1(c(ccs1)N)C(=O)OC
Canonical SMILES:
COC(=O)c1sccc1N
InChI:
InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3
InChIKey:
TWEQNZZOOFKOER-UHFFFAOYSA-N

Cite this record

CBID:16321 http://www.chembase.cn/molecule-16321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-aminothiophene-2-carboxylate
IUPAC Traditional name
methyl 3-aminothiophene-2-carboxylate
Synonyms
Methyl-3-Aminothiophene-2-Carboxylate
Methyl 3-amino-2-thiophenecarboxylate
Methyl 3-amino-2-thiophenecarboxylate
3-Amino-2-(methoxycarbonyl)thiophene
Methyl 3-aminothiophene-2-carboxylate
3-Aminothiophene-2-carboxylic acid methyl ester
3-Aminothiophene-2-carboxylic acid methyl ester
Methyl 3-aminothiophene-2-carboxylate
3-氨基-2-噻吩甲酸甲酯
3-氨基噻吩-2-羧酸甲酯
CAS Number
22288-78-4
EC Number
244-895-8
MDL Number
MFCD00009765
Beilstein Number
1365614
PubChem SID
24853938
160979628
PubChem CID
89652

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7106782  LogD (pH = 7.4) 1.7106782 
Log P 1.7106782  Molar Refractivity 39.6736 cm3
Polarizability 14.621249 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-64 °C(lit.) expand Show data source
62-64°C expand Show data source
63-67°C expand Show data source
Boiling Point
100-102 °C/0.1 mmHg(lit.) expand Show data source
100-102°C/0.1mm expand Show data source
100-102°C/0.1mm expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
RTECS
XM8347500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232904 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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