{2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methanol hydrochloride

• ChemBase ID: 19340
• Molecular Formular: C7H13ClN2OS
• Molecular Mass: 208.70892
• Monoisotopic Mass: 208.04371173
• SMILES: c1(nc(sc1)CN(C)C)CO.Cl
• Canonical SMILES: OCc1csc(n1)CN(C)C.Cl
• InChI: InChI=1S/C7H12N2OS.ClH/c1-9(2)3-7-8-6(4-10)5-11-7;/h5,10H,3-4H2,1-2H3;1H
• InChIKey: AISGSONLRVIWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methanol hydrochloride
• IUPAC Traditional name: {2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methanol hydrochloride
• Synonyms: (2-Dimethylaminomethyl-thiazol-4-yl)-methanol hydrochloride

Database IDs

• MDL Number: MFCD08741487
• PubChem SID: 160982647
• PubChem CID: 13121938

CALCULATED PROPERTIES

• Acid pKa: 13.867322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3481637
• LogD (pH = 7.4): -0.13454042
• Log P: -0.039276063
• Molar Refractivity: 45.4298 cm^3
• Polarizability: 17.63348 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false