benzyl(1,3-thiazol-2-ylmethyl)amine dihydrochloride

• ChemBase ID: 55540
• Molecular Formular: C11H14Cl2N2S
• Molecular Mass: 277.21326
• Monoisotopic Mass: 276.02547482
• SMILES: n1c(scc1)CNCc1ccccc1.Cl.Cl
• Canonical SMILES: c1ccc(cc1)CNCc1nccs1.Cl.Cl
• InChI: InChI=1S/C11H12N2S.2ClH/c1-2-4-10(5-3-1)8-12-9-11-13-6-7-14-11;;/h1-7,12H,8-9H2;2*1H
• InChIKey: PYFTXNZSPRZDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(1,3-thiazol-2-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: benzyl(1,3-thiazol-2-ylmethyl)amine dihydrochloride
• Synonyms: 1-Phenyl-N-(1,3-thiazol-2-ylmethyl)methanamine dihydrochloride

Database IDs

• CAS Number: 247235-78-5
• MDL Number: MFCD19442235
• PubChem SID: 162060303
• PubChem CID: 54759000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17579377
• LogD (pH = 7.4): 1.7244756
• Log P: 1.988027
• Molar Refractivity: 58.454 cm^3
• Polarizability: 22.904015 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