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

• ChemBase ID: 117079
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: n1c(c2sccc2)c[nH]c1C(N)C
• Canonical SMILES: CC(c1[nH]cc(n1)c1cccs1)N
• InChI: InChI=1S/C9H11N3S/c1-6(10)9-11-5-7(12-9)8-3-2-4-13-8/h2-6H,10H2,1H3,(H,11,12)
• InChIKey: RFQVVAYHGAEIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107178
• PubChem CID: 43649863

CALCULATED PROPERTIES

• Acid pKa: 11.964755
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2061203
• LogD (pH = 7.4): 0.43109664
• Log P: 1.4326986
• Molar Refractivity: 52.9612 cm^3
• Polarizability: 21.97129 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.494

Product Information

• Purity: 95+%
• Salt Data: 2 HCl