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

• ChemBase ID: 55541
• Molecular Formular: C12H16Cl2N2S
• Molecular Mass: 291.23984
• Monoisotopic Mass: 290.04112488
• SMILES: n1c(scc1C)CNCc1ccccc1.Cl.Cl
• Canonical SMILES: Cc1csc(n1)CNCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H14N2S.2ClH/c1-10-9-15-12(14-10)8-13-7-11-5-3-2-4-6-11;;/h2-6,9,13H,7-8H2,1H3;2*1H
• InChIKey: ZZUSMTWBCSLQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071328
• PubChem SID: 162060304
• PubChem CID: 56773613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15258372
• LogD (pH = 7.4): 1.7736645
• Log P: 2.1193972
• Molar Refractivity: 63.0455 cm^3
• Polarizability: 24.662539 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false