{[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}dimethylamine

• ChemBase ID: 34232
• Molecular Formular: C7H11ClN2S
• Molecular Mass: 190.69364
• Monoisotopic Mass: 190.03314704
• SMILES: n1c(scc1CCl)CN(C)C
• Canonical SMILES: ClCc1csc(n1)CN(C)C
• InChI: InChI=1S/C7H11ClN2S/c1-10(2)4-7-9-6(3-8)5-11-7/h5H,3-4H2,1-2H3
• InChIKey: BUDMJAMXOTXJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}dimethylamine
• IUPAC Traditional name: {[4-(chloromethyl)-1,3-thiazol-2-yl]methyl}dimethylamine
• Synonyms: N-{[4-(Chloromethyl)-1,3-thiazol-2-yl]methyl}-N,N-dimethylamine

Database IDs

• MDL Number: MFCD06407644
• PubChem SID: 160997539
• PubChem CID: 1967272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.019253617
• LogD (pH = 7.4): 1.2145709
• Log P: 1.3153158
• Molar Refractivity: 48.4808 cm^3
• Polarizability: 18.84757 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false