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

• ChemBase ID: 55635
• Molecular Formular: C7H14Cl2N2OS
• Molecular Mass: 245.16986
• Monoisotopic Mass: 244.02038944
• SMILES: n1c(scc1)CNCC(O)C.Cl.Cl
• Canonical SMILES: CC(CNCc1nccs1)O.Cl.Cl
• InChI: InChI=1S/C7H12N2OS.2ClH/c1-6(10)4-8-5-7-9-2-3-11-7;;/h2-3,6,8,10H,4-5H2,1H3;2*1H
• InChIKey: LIPHBNXWJDQPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071279
• PubChem SID: 162060398
• PubChem CID: 56773666

CALCULATED PROPERTIES

• Acid pKa: 15.295902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0200036
• LogD (pH = 7.4): -0.38167068
• Log P: -0.00997311
• Molar Refractivity: 44.5525 cm^3
• Polarizability: 17.636532 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