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120889-75-0 molecular structure
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5-(aminomethyl)thiophene-2-carboxylic acid

ChemBase ID: 306680
Molecular Formular: C6H7NO2S
Molecular Mass: 157.19028
Monoisotopic Mass: 157.01974947
SMILES and InChIs

SMILES:
c1(sc(cc1)CN)C(=O)O
Canonical SMILES:
NCc1ccc(s1)C(=O)O
InChI:
InChI=1S/C6H7NO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2H,3,7H2,(H,8,9)
InChIKey:
VHWSFLJKPUEMJW-UHFFFAOYSA-N

Cite this record

CBID:306680 http://www.chembase.cn/molecule-306680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(aminomethyl)thiophene-2-carboxylic acid
IUPAC Traditional name
5-(aminomethyl)thiophene-2-carboxylic acid
Synonyms
5-(aminomethyl)thiophene-2-carboxylic acid
CAS Number
120889-75-0
MDL Number
MFCD06803416

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.4613489  LogD (pH = 7.4) -1.4711522 
Log P -1.4611467  Molar Refractivity 38.4616 cm3
Polarizability 14.763963 Å3 Polar Surface Area 63.32 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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