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19369-53-0 molecular structure
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methyl 2-amino-5-methylthiophene-3-carboxylate

ChemBase ID: 26358
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
c1(c(sc(c1)C)N)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(sc1N)C
InChI:
InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey:
GHPDMFBHITXJAZ-UHFFFAOYSA-N

Cite this record

CBID:26358 http://www.chembase.cn/molecule-26358.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-amino-5-methylthiophene-3-carboxylate
IUPAC Traditional name
methyl 2-amino-5-methylthiophene-3-carboxylate
Synonyms
Methyl 2-amino-5-methylthiophene-3-carboxylate
CAS Number
19369-53-0
MDL Number
MFCD01922101
PubChem SID
160989665
PubChem CID
675878

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.64636  H Acceptors
H Donor LogD (pH = 5.5) 2.3900955 
LogD (pH = 7.4) 2.3900955  Log P 2.3900955 
Molar Refractivity 44.1057 cm3 Polarizability 16.378962 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
113-118°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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