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

• ChemBase ID: 121641
• Molecular Formular: C7H12N2OS
• Molecular Mass: 172.24798
• Monoisotopic Mass: 172.06703401
• SMILES: n1c(scc1CO)CN(C)C
• Canonical SMILES: OCc1csc(n1)CN(C)C
• InChI: InChI=1S/C7H12N2OS/c1-9(2)3-7-8-6(4-10)5-11-7/h5,10H,3-4H2,1-2H3
• InChIKey: BIEFSXASVIQOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78441-69-7
• MDL Number: MFCD06407647
• PubChem SID: 162215994
• PubChem CID: 1838020

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

Physical Property

• Hydrophobicity(logP): -0.718

Product Information

• Purity: 95%