4-{[(5-methylthiophen-2-yl)methyl]amino}benzoic acid

• ChemBase ID: 312239
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: s1c(ccc1C)CNc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NCc1ccc(s1)C
• InChI: InChI=1S/C13H13NO2S/c1-9-2-7-12(17-9)8-14-11-5-3-10(4-6-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
• InChIKey: OSBRIKZHHXMJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5-methylthiophen-2-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(5-methylthiophen-2-yl)methyl]amino}benzoic acid
• Synonyms: 4-{[(5-methyl-2-thienyl)methyl]amino}benzoic acid

Database IDs

• CAS Number: 805994-90-5
• MDL Number: MFCD04550468

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5410712
• LogD (pH = 7.4): 0.7643791
• Log P: 3.3868222
• Molar Refractivity: 70.0668 cm^3
• Polarizability: 25.647863 Å^3
• Polar Surface Area: 49.33 Å^2