2-{2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethan-1-amine dihydrochloride

• ChemBase ID: 55457
• Molecular Formular: C8H14Cl2N4S
• Molecular Mass: 269.19456
• Monoisotopic Mass: 268.03162283
• SMILES: c1(nn2c(s1)nc(c2)CCN)CC.Cl.Cl
• Canonical SMILES: NCCc1cn2c(n1)sc(n2)CC.Cl.Cl
• InChI: InChI=1S/C8H12N4S.2ClH/c1-2-7-11-12-5-6(3-4-9)10-8(12)13-7;;/h5H,2-4,9H2,1H3;2*1H
• InChIKey: HNKQMNLNQPFHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-{2-ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethanamine dihydrochloride
• Synonyms: [2-(2-Ethylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD18071418
• PubChem SID: 162060220
• PubChem CID: 56773575

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2939227
• LogD (pH = 7.4): -1.0432127
• Log P: 1.0477
• Molar Refractivity: 73.3273 cm^3
• Polarizability: 19.856743 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false