1-(2-phenyl-1,3-thiazol-5-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55610
• Molecular Formular: C11H14Cl2N2S
• Molecular Mass: 277.21326
• Monoisotopic Mass: 276.02547482
• SMILES: s1c(ncc1C(N)C)c1ccccc1.Cl.Cl
• Canonical SMILES: CC(c1cnc(s1)c1ccccc1)N.Cl.Cl
• InChI: InChI=1S/C11H12N2S.2ClH/c1-8(12)10-7-13-11(14-10)9-5-3-2-4-6-9;;/h2-8H,12H2,1H3;2*1H
• InChIKey: WLDAZLPUXDQKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071414
• PubChem SID: 162060373
• PubChem CID: 56773648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43695128
• LogD (pH = 7.4): 1.1034006
• Log P: 2.3315918
• Molar Refractivity: 69.0443 cm^3
• Polarizability: 23.601505 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false