methyl 2-amino-5-(thiophen-2-yl)benzoate

• ChemBase ID: 257810
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(cc(c2sccc2)ccc1N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N)c1cccs1
• InChI: InChI=1S/C12H11NO2S/c1-15-12(14)9-7-8(4-5-10(9)13)11-3-2-6-16-11/h2-7H,13H2,1H3
• InChIKey: PNNRKISKHNTAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(thiophen-2-yl)benzoate
• IUPAC Traditional name: methyl 2-amino-5-(thiophen-2-yl)benzoate
• Synonyms: methyl 2-amino-5-thien-2-ylbenzoate

Database IDs

• MDL Number: MFCD09042420
• PubChem SID: 164313720
• PubChem CID: 16768802

CALCULATED PROPERTIES

• Acid pKa: 18.536474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.222124
• LogD (pH = 7.4): 3.2221696
• Log P: 3.22217
• Molar Refractivity: 64.8098 cm^3
• Polarizability: 25.48273 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.872

Product Information

• Purity: 95%