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

• ChemBase ID: 55612
• Molecular Formular: C11H14Cl2N2S
• Molecular Mass: 277.21326
• Monoisotopic Mass: 276.02547482
• SMILES: c1(ncc(s1)CNC)c1ccccc1.Cl.Cl
• Canonical SMILES: CNCc1cnc(s1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H12N2S.2ClH/c1-12-7-10-8-13-11(14-10)9-5-3-2-4-6-9;;/h2-6,8,12H,7H2,1H3;2*1H
• InChIKey: PGSQDUMVCMZTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 921124-39-2
• MDL Number: MFCD18071331
• PubChem SID: 162060375
• PubChem CID: 54759006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64497066
• LogD (pH = 7.4): 0.8878578
• Log P: 2.3475971
• Molar Refractivity: 69.4001 cm^3
• Polarizability: 23.601522 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false