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

• ChemBase ID: 55628
• Molecular Formular: C8H16Cl2N2OS
• Molecular Mass: 259.19644
• Monoisotopic Mass: 258.0360395
• SMILES: n1c(sc(c1)C)CNCC(O)C.Cl.Cl
• Canonical SMILES: CC(CNCc1ncc(s1)C)O.Cl.Cl
• InChI: InChI=1S/C8H14N2OS.2ClH/c1-6(11)3-9-5-8-10-4-7(2)12-8;;/h4,6,9,11H,3,5H2,1-2H3;2*1H
• InChIKey: WRTPNAOWTGAPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071274
• PubChem SID: 162060391
• PubChem CID: 56773661

CALCULATED PROPERTIES

• Acid pKa: 15.295903
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4901574
• LogD (pH = 7.4): 0.18777955
• Log P: 0.6358877
• Molar Refractivity: 49.6088 cm^3
• Polarizability: 19.391962 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