6-chloro-4-ethyl-1,3-benzothiazol-2-amine

• ChemBase ID: 308354
• Molecular Formular: C9H9ClN2S
• Molecular Mass: 212.69916
• Monoisotopic Mass: 212.01749698
• SMILES: n1c(sc2c1c(cc(c2)Cl)CC)N
• Canonical SMILES: CCc1cc(Cl)cc2c1nc(s2)N
• InChI: InChI=1S/C9H9ClN2S/c1-2-5-3-6(10)4-7-8(5)12-9(11)13-7/h3-4H,2H2,1H3,(H2,11,12)
• InChIKey: OADRHUOFOMNMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-chloro-4-ethyl-1,3-benzothiazol-2-amine
• Synonyms: 6-chloro-4-ethyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 944887-78-9
• MDL Number: MFCD09755110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.477242
• LogD (pH = 7.4): 3.5301094
• Log P: 3.5308306
• Molar Refractivity: 55.7494 cm^3
• Polarizability: 22.215734 Å^3
• Polar Surface Area: 38.91 Å^2