[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methanamine dihydrochloride

• ChemBase ID: 55538
• Molecular Formular: C11H14Cl2N2OS
• Molecular Mass: 293.21266
• Monoisotopic Mass: 292.02038944
• SMILES: c1(ncc(s1)CN)c1cc(OC)ccc1.Cl.Cl
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN.Cl.Cl
• InChI: InChI=1S/C11H12N2OS.2ClH/c1-14-9-4-2-3-8(5-9)11-13-7-10(6-12)15-11;;/h2-5,7H,6,12H2,1H3;2*1H
• InChIKey: AJMCULRISPXGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methanamine dihydrochloride
• Synonyms: {[2-(3-Methoxyphenyl)-1,3-thiazol-5-yl]-methyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD11841235
• PubChem SID: 162060301
• PubChem CID: 45595801

CALCULATED PROPERTIES

• Log P: 1.7573454
• Molar Refractivity: 71.0887 cm^3
• Polarizability: 24.261751 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8939049
• LogD (pH = 7.4): 0.7351032

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false