methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride

• ChemBase ID: 55607
• Molecular Formular: C11H14Cl2N2S
• Molecular Mass: 277.21326
• Monoisotopic Mass: 276.02547482
• SMILES: n1c(scc1CNC)c1ccccc1.Cl.Cl
• Canonical SMILES: CNCc1csc(n1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C11H12N2S.2ClH/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9;;/h2-6,8,12H,7H2,1H3;2*1H
• InChIKey: RYIBGXVVFRKUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine dihydrochloride; methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride

Database IDs

• CAS Number: 921101-66-8
• MDL Number: MFCD07781068
• PubChem SID: 162060370
• PubChem CID: 50944350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35669953
• LogD (pH = 7.4): 1.363104
• Log P: 2.2966297
• Molar Refractivity: 69.0938 cm^3
• Polarizability: 23.599644 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.952

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%