methyl 5-(aminomethyl)thiophene-3-carboxylate

• ChemBase ID: 801588
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1cc(cc1CN)C(=O)OC
• Canonical SMILES: COC(=O)c1csc(c1)CN
• InChI: InChI=1S/C7H9NO2S/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3,8H2,1H3
• InChIKey: FAKZZAPTCZOFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 5-(aminomethyl)thiophene-3-carboxylate
• Synonyms: METHYL 5-(AMINOMETHYL)THIOPHENE-3-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6960464
• LogD (pH = 7.4): -0.10535717
• Log P: 1.0153726
• Molar Refractivity: 43.4466 cm^3
• Polarizability: 16.8248 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%