5-chloro-6-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 13463
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: c1(cc2c(cc1C)sc(n2)N)Cl
• Canonical SMILES: Nc1sc2c(n1)cc(c(c2)C)Cl
• InChI: InChI=1S/C8H7ClN2S/c1-4-2-7-6(3-5(4)9)11-8(10)12-7/h2-3H,1H3,(H2,10,11)
• InChIKey: FFWBEOJHVGXEMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-6-methyl-1,3-benzothiazol-2-amine
• Synonyms: 5-chloro-6-methyl-1,3-benzothiazol-2-amine; 5-Chloro-6-methyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 50850-98-1
• MDL Number: MFCD03725038
• PubChem SID: 160976770
• PubChem CID: 3153288

CALCULATED PROPERTIES

• Acid pKa: 16.453772
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0485013
• LogD (pH = 7.4): 3.0857637
• Log P: 3.086262
• Molar Refractivity: 51.1484 cm^3
• Polarizability: 20.376776 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false