2-[(1,3-thiazol-2-ylmethyl)amino]ethan-1-ol dihydrochloride

• ChemBase ID: 55531
• Molecular Formular: C6H12Cl2N2OS
• Molecular Mass: 231.14328
• Monoisotopic Mass: 230.00473937
• SMILES: n1c(scc1)CNCCO.Cl.Cl
• Canonical SMILES: OCCNCc1nccs1.Cl.Cl
• InChI: InChI=1S/C6H10N2OS.2ClH/c9-3-1-7-5-6-8-2-4-10-6;;/h2,4,7,9H,1,3,5H2;2*1H
• InChIKey: ZWSMZUCIMNISHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-thiazol-2-ylmethyl)amino]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[(1,3-thiazol-2-ylmethyl)amino]ethanol dihydrochloride
• Synonyms: 2-[(1,3-Thiazol-2-ylmethyl)amino]ethanol dihydrochloride

Database IDs

• MDL Number: MFCD13186050
• PubChem SID: 162060294
• PubChem CID: 47000603

CALCULATED PROPERTIES

• Acid pKa: 15.601501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.272577
• LogD (pH = 7.4): -0.70667946
• Log P: -0.42654812
• Molar Refractivity: 40.1337 cm^3
• Polarizability: 15.805438 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