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

• ChemBase ID: 812753
• Molecular Formular: C8H7ClN2S
• Molecular Mass: 198.67258
• Monoisotopic Mass: 198.00184691
• SMILES: N(C)c1sc2c(n1)cc(cc2)Cl
• Canonical SMILES: CNc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C8H7ClN2S/c1-10-8-11-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3,(H,10,11)
• InChIKey: ZIYKFNBOSWDWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-chloro-N-methyl-1,3-benzothiazol-2-amine
• Synonyms: (5-CHLORO-BENZOTHIAZOL-2-YL)-METHYL-AMINE

Database IDs

• CAS Number: 34551-17-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8726327
• LogD (pH = 7.4): 2.8745205
• Log P: 2.8745446
• Molar Refractivity: 51.6006 cm^3
• Polarizability: 20.457363 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.380814

PROPERTIES

Product Information

• Purity: 98%