2-[(4-methoxyphenyl)amino]-2-(thiophen-2-yl)acetic acid

• ChemBase ID: 44487
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: C(c1sccc1)(C(=O)O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(c1cccs1)C(=O)O
• InChI: InChI=1S/C13H13NO3S/c1-17-10-6-4-9(5-7-10)14-12(13(15)16)11-3-2-8-18-11/h2-8,12,14H,1H3,(H,15,16)
• InChIKey: MYWPIJKTTXHAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]-2-(thiophen-2-yl)acetic acid
• IUPAC Traditional name: [(4-methoxyphenyl)amino](thiophen-2-yl)acetic acid
• Synonyms: [(4-Methoxyphenyl)amino](thien-2-yl)acetic acid; 2-(4-Methoxyanilino)-2-(2-thienyl)acetic acid

Database IDs

• CAS Number: 199461-24-0
• MDL Number: MFCD04116995
• PubChem SID: 162049250
• PubChem CID: 2759634

CALCULATED PROPERTIES

• Acid pKa: 2.6976118
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3059564
• LogD (pH = 7.4): -0.34571257
• Log P: 2.0773783
• Molar Refractivity: 70.0474 cm^3
• Polarizability: 26.457403 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%