methyl({[5-(pyridin-4-yl)thiophen-2-yl]methyl})amine

• ChemBase ID: 101489
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(sc(cc1)CNC)c1ccncc1
• Canonical SMILES: CNCc1ccc(s1)c1ccncc1
• InChI: InChI=1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3
• InChIKey: JSAZQLBHWDPNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[5-(pyridin-4-yl)thiophen-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[5-(pyridin-4-yl)thiophen-2-yl]methyl})amine
• Synonyms: N-methyl-(5-pyrid-4-ylthien-2-yl)methylamine

Database IDs

• CAS Number: 934570-47-5
• MDL Number: MFCD09879964
• PubChem SID: 162087959
• PubChem CID: 24229745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2981718
• LogD (pH = 7.4): -0.06445685
• Log P: 1.870735
• Molar Refractivity: 58.9593 cm^3
• Polarizability: 24.279686 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%