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775293-37-3 molecular structure
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4-{[(thiophen-2-ylmethyl)amino]methyl}benzoic acid

ChemBase ID: 312121
Molecular Formular: C13H13NO2S
Molecular Mass: 247.31282
Monoisotopic Mass: 247.06669966
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CNCc1sccc1)O
Canonical SMILES:
OC(=O)c1ccc(cc1)CNCc1cccs1
InChI:
InChI=1S/C13H13NO2S/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/h1-7,14H,8-9H2,(H,15,16)
InChIKey:
IEUAXLUYYGHMLQ-UHFFFAOYSA-N

Cite this record

CBID:312121 http://www.chembase.cn/molecule-312121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(thiophen-2-ylmethyl)amino]methyl}benzoic acid
IUPAC Traditional name
4-{[(thiophen-2-ylmethyl)amino]methyl}benzoic acid
Synonyms
4-{[(2-thienylmethyl)amino]methyl}benzoic acid hydrochloride
CAS Number
775293-37-3
MDL Number
MFCD06634520

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) 0.3504594  LogD (pH = 7.4) 0.33798796 
Log P 0.35493985  Molar Refractivity 68.0647 cm3
Polarizability 26.102915 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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