methyl 2-amino-2-(thiophen-3-yl)acetate

• ChemBase ID: 812195
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: C(C(=O)OC)(c1cscc1)N
• Canonical SMILES: COC(=O)C(c1cscc1)N
• InChI: InChI=1S/C7H9NO2S/c1-10-7(9)6(8)5-2-3-11-4-5/h2-4,6H,8H2,1H3
• InChIKey: DKCFQFABKSDUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(thiophen-3-yl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(thiophen-3-yl)acetate
• Synonyms: AMINO-THIOPHEN-3-YL-ACETIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21665113
• LogD (pH = 7.4): 0.6755965
• Log P: 0.71528983
• Molar Refractivity: 42.2362 cm^3
• Polarizability: 16.829952 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%