ethyl[(2-phenyl-1,3-thiazol-5-yl)methyl]amine dihydrochloride

• ChemBase ID: 55660
• Molecular Formular: C12H16Cl2N2S
• Molecular Mass: 291.23984
• Monoisotopic Mass: 290.04112488
• SMILES: c1(ncc(s1)CNCC)c1ccccc1.Cl.Cl
• Canonical SMILES: CCNCc1cnc(s1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H14N2S.2ClH/c1-2-13-8-11-9-14-12(15-11)10-6-4-3-5-7-10;;/h3-7,9,13H,2,8H2,1H3;2*1H
• InChIKey: VXJJQGQSORCNTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(2-phenyl-1,3-thiazol-5-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: ethyl[(2-phenyl-1,3-thiazol-5-yl)methyl]amine dihydrochloride
• Synonyms: N-[(2-Phenyl-1,3-thiazol-5-yl)methyl]ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071405
• PubChem SID: 162060423
• PubChem CID: 56773684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31781325
• LogD (pH = 7.4): 1.1770072
• Log P: 2.704405
• Molar Refractivity: 74.1487 cm^3
• Polarizability: 25.447302 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false