6-methoxy-N-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 813528
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c12sc(nc1ccc(c2)OC)NC
• Canonical SMILES: CNc1nc2c(s1)cc(cc2)OC
• InChI: InChI=1S/C9H10N2OS/c1-10-9-11-7-4-3-6(12-2)5-8(7)13-9/h3-5H,1-2H3,(H,10,11)
• InChIKey: UUXRFTMIMLTQCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methoxy-N-methyl-1,3-benzothiazol-2-amine
• Synonyms: 2-BENZOTHIAZOLAMINE, 6-METHOXY-N-METHYL-

Database IDs

• CAS Number: 51661-22-4

CALCULATED PROPERTIES

• Acid pKa: 16.509003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.107255
• LogD (pH = 7.4): 2.112758
• Log P: 2.1128287
• Molar Refractivity: 53.259 cm^3
• Polarizability: 21.097761 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%