3-{[(3-methylthiophen-2-yl)methyl]amino}benzoic acid

• ChemBase ID: 312658
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C13H13NO2S/c1-9-5-6-17-12(9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
• InChIKey: KEYWDFMSJNCJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylthiophen-2-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 3-{[(3-methylthiophen-2-yl)methyl]amino}benzoic acid
• Synonyms: 3-{[(3-methyl-2-thienyl)methyl]amino}benzoic acid

Database IDs

• CAS Number: 869950-52-7
• MDL Number: MFCD04508910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4374983
• LogD (pH = 7.4): 0.6656424
• Log P: 3.1195061
• Molar Refractivity: 70.0517 cm^3
• Polarizability: 25.645124 Å^3
• Polar Surface Area: 49.33 Å^2