[2-(4-methylphenyl)-1,3-thiazol-5-yl]methanamine dihydrochloride

• ChemBase ID: 72032
• Molecular Formular: C11H14Cl2N2S
• Molecular Mass: 277.21326
• Monoisotopic Mass: 276.02547482
• SMILES: c1(ncc(s1)CN)c1ccc(cc1)C.Cl.Cl
• Canonical SMILES: NCc1cnc(s1)c1ccc(cc1)C.Cl.Cl
• InChI: InChI=1S/C11H12N2S.2ClH/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11;;/h2-5,7H,6,12H2,1H3;2*1H
• InChIKey: WRMQSCRDSDBBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylphenyl)-1,3-thiazol-5-yl]methanamine dihydrochloride
• IUPAC Traditional name: [2-(4-methylphenyl)-1,3-thiazol-5-yl]methanamine dihydrochloride
• Synonyms: {[2-(4-Methylphenyl)-1,3-thiazol-5-yl]methyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD08060591
• PubChem SID: 162037267
• PubChem CID: 71299245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23119593
• LogD (pH = 7.4): 1.3932222
• Log P: 2.4284382
• Molar Refractivity: 69.6667 cm^3
• Polarizability: 23.520605 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT