[4-(thiophen-2-yl)-1H-imidazol-2-yl]methanamine

• ChemBase ID: 117092
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(nc([nH]c1)CN)c1sccc1
• Canonical SMILES: NCc1[nH]cc(n1)c1cccs1
• InChI: InChI=1S/C8H9N3S/c9-4-8-10-5-6(11-8)7-2-1-3-12-7/h1-3,5H,4,9H2,(H,10,11)
• InChIKey: FUFIITZPPZBALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107157
• PubChem CID: 43649258

CALCULATED PROPERTIES

• Acid pKa: 12.037399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6142901
• LogD (pH = 7.4): 0.072631404
• Log P: 0.8639344
• Molar Refractivity: 48.4673 cm^3
• Polarizability: 20.12679 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.032

Product Information

• Purity: 95+%
• Salt Data: 2 HCl