2-{[(5-methyl-1,3-thiazol-2-yl)methyl]amino}ethan-1-ol dihydrochloride

• ChemBase ID: 55627
• Molecular Formular: C7H14Cl2N2OS
• Molecular Mass: 245.16986
• Monoisotopic Mass: 244.02038944
• SMILES: n1c(sc(c1)C)CNCCO.Cl.Cl
• Canonical SMILES: OCCNCc1ncc(s1)C.Cl.Cl
• InChI: InChI=1S/C7H12N2OS.2ClH/c1-6-4-9-7(11-6)5-8-2-3-10;;/h4,8,10H,2-3,5H2,1H3;2*1H
• InChIKey: GDHAYZLRQOXXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methyl-1,3-thiazol-2-yl)methyl]amino}ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-{[(5-methyl-1,3-thiazol-2-yl)methyl]amino}ethanol dihydrochloride
• Synonyms: 2-{[(5-Methyl-1,3-thiazol-2-yl)methyl]-amino}ethanol dihydrochloride

Database IDs

• MDL Number: MFCD18071298
• PubChem SID: 162060390
• PubChem CID: 56773660

CALCULATED PROPERTIES

• Acid pKa: 15.601501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7455629
• LogD (pH = 7.4): -0.12532443
• Log P: 0.21931268
• Molar Refractivity: 45.19 cm^3
• Polarizability: 17.558928 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false