3-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine

• ChemBase ID: 114643
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(NCc2sccc2)ncccc1C
• Canonical SMILES: Cc1cccnc1NCc1cccs1
• InChI: InChI=1S/C11H12N2S/c1-9-4-2-6-12-11(9)13-8-10-5-3-7-14-10/h2-7H,8H2,1H3,(H,12,13)
• InChIKey: RDNOIDFMMBNZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: 3-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
• Synonyms: 3-methyl-N-(2-thienylmethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD07802851
• PubChem SID: 162100647
• PubChem CID: 7206728

CALCULATED PROPERTIES

• Acid pKa: 19.790716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7387416
• LogD (pH = 7.4): 2.8163114
• Log P: 2.973585
• Molar Refractivity: 60.9521 cm^3
• Polarizability: 22.416424 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.99

Product Information

• Purity: 95+%