methyl({[4-(thiophen-2-yl)-1H-imidazol-2-yl]methyl})amine

• ChemBase ID: 117074
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c1(nc([nH]c1)CNC)c1sccc1
• Canonical SMILES: CNCc1[nH]cc(n1)c1cccs1
• InChI: InChI=1S/C9H11N3S/c1-10-6-9-11-5-7(12-9)8-3-2-4-13-8/h2-5,10H,6H2,1H3,(H,11,12)
• InChIKey: BCHMYAAPXRPNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(thiophen-2-yl)-1H-imidazol-2-yl]methyl})amine
• IUPAC Traditional name: methyl({[4-(thiophen-2-yl)-1H-imidazol-2-yl]methyl})amine
• Synonyms: N-methyl-1-[4-(2-thienyl)-1H-imidazol-2-yl]methanamine dihydrochloride

Database IDs

• PubChem SID: 162107103
• PubChem CID: 43651462

CALCULATED PROPERTIES

• Acid pKa: 12.032611
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2349926
• LogD (pH = 7.4): 0.4975391
• Log P: 1.2965147
• Molar Refractivity: 53.2419 cm^3
• Polarizability: 21.971489 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.557

Product Information

• Purity: 95+%
• Salt Data: 2 HCl