methyl 2-amino-4-phenylthiophene-3-carboxylate

• ChemBase ID: 11016
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: c1(c(csc1N)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1c1ccccc1
• InChI: InChI=1S/C12H11NO2S/c1-15-12(14)10-9(7-16-11(10)13)8-5-3-2-4-6-8/h2-7H,13H2,1H3
• InChIKey: KHNSKPUYBBZGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-phenylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-phenylthiophene-3-carboxylate
• Synonyms: 2-Amino-4-phenylthiophene-3-carboxylic acid methyl ester; 2-Amino-4-phenyl-thiophene-3-carboxylic acid methyl ester

Database IDs

• CAS Number: 67171-55-5
• MDL Number: MFCD01050444
• PubChem SID: 160974323
• PubChem CID: 685886

CALCULATED PROPERTIES

• Acid pKa: 17.603954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3914602
• LogD (pH = 7.4): 3.3914602
• Log P: 3.3914602
• Molar Refractivity: 64.1856 cm^3
• Polarizability: 25.493984 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.205

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%