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

• ChemBase ID: 796177
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: c12sc(nc1cc(cc2)C)N
• Canonical SMILES: Cc1ccc2c(c1)nc(s2)N
• InChI: InChI=1S/C8H8N2S/c1-5-2-3-7-6(4-5)10-8(9)11-7/h2-4H,1H3,(H2,9,10)
• InChIKey: MELAGXOBBSTJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-methyl-1,3-benzothiazol-2-amine
• Synonyms: 5-Methyl-2-aminobenzothiazole

Database IDs

• CAS Number: 14779-17-0

CALCULATED PROPERTIES

• Acid pKa: 16.434746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3890796
• LogD (pH = 7.4): 2.4808993
• Log P: 2.4822173
• Molar Refractivity: 46.3436 cm^3
• Polarizability: 18.513084 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%