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869950-50-5 molecular structure
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3-{[(5-methylthiophen-2-yl)methyl]amino}benzoic acid

ChemBase ID: 312251
Molecular Formular: C13H13NO2S
Molecular Mass: 247.31282
Monoisotopic Mass: 247.06669966
SMILES and InChIs

SMILES:
s1c(ccc1C)CNc1cc(C(=O)O)ccc1
Canonical SMILES:
Cc1ccc(s1)CNc1cccc(c1)C(=O)O
InChI:
InChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
InChIKey:
PMNTXRWWXFDZFS-UHFFFAOYSA-N

Cite this record

CBID:312251 http://www.chembase.cn/molecule-312251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(5-methylthiophen-2-yl)methyl]amino}benzoic acid
IUPAC Traditional name
3-{[(5-methylthiophen-2-yl)methyl]amino}benzoic acid
Synonyms
3-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid
CAS Number
869950-50-5
MDL Number
MFCD07391543

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) 2.5698495  LogD (pH = 7.4) 0.7980913 
Log P 3.250655  Molar Refractivity 70.0668 cm3
Polarizability 25.64858 Å3 Polar Surface Area 49.33 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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