[3-(thiophen-3-yl)phenyl]methanamine

• ChemBase ID: 101299
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: c1(c2cc(CN)ccc2)cscc1
• Canonical SMILES: NCc1cccc(c1)c1cscc1
• InChI: InChI=1S/C11H11NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H,7,12H2
• InChIKey: GBUXQFDNGWGBJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(thiophen-3-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(thiophen-3-yl)phenyl]methanamine
• Synonyms: (3-thien-3-ylphenyl)methylamine

Database IDs

• CAS Number: 138139-99-8
• MDL Number: MFCD08690276
• PubChem SID: 162086747
• PubChem CID: 19916941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45572668
• LogD (pH = 7.4): 0.52497435
• Log P: 2.5266817
• Molar Refractivity: 56.7734 cm^3
• Polarizability: 23.365387 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%