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

• ChemBase ID: 55629
• Molecular Formular: C8H16Cl2N2OS
• Molecular Mass: 259.19644
• Monoisotopic Mass: 258.0360395
• SMILES: n1c(sc(c1)C)CNCCCO.Cl.Cl
• Canonical SMILES: OCCCNCc1ncc(s1)C.Cl.Cl
• InChI: InChI=1S/C8H14N2OS.2ClH/c1-7-5-10-8(12-7)6-9-3-2-4-11;;/h5,9,11H,2-4,6H2,1H3;2*1H
• InChIKey: HLBJEDLVFSZNSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071318
• PubChem SID: 162060392
• PubChem CID: 56773662

CALCULATED PROPERTIES

• Acid pKa: 15.933821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9402359
• LogD (pH = 7.4): -0.23766147
• Log P: 0.2792724
• Molar Refractivity: 50.0554 cm^3
• Polarizability: 19.391962 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false