methyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate

• ChemBase ID: 26375
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(c(csc1N)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)c1csc(c1C(=O)OC)N
• InChI: InChI=1S/C13H13NO3S/c1-16-9-5-3-8(4-6-9)10-7-18-12(14)11(10)13(15)17-2/h3-7H,14H2,1-2H3
• InChIKey: ZGOUZQMMKJXNQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate

Database IDs

• CAS Number: 350988-34-0
• MDL Number: MFCD01859807
• PubChem SID: 160989682
• PubChem CID: 712415

CALCULATED PROPERTIES

• Acid pKa: 17.610687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2337887
• LogD (pH = 7.4): 3.2337887
• Log P: 3.2337887
• Molar Refractivity: 70.6488 cm^3
• Polarizability: 28.010517 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.161

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%