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

• ChemBase ID: 113826
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1(nc2c(s1)cc(cc2)CC)N
• Canonical SMILES: CCc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C9H10N2S/c1-2-6-3-4-7-8(5-6)12-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
• InChIKey: XSDOQGXRBLPHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-ethyl-1,3-benzothiazol-2-amine
• Synonyms: 6-ethyl-1,3-benzothiazol-2-amine; 6-Ethyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 21224-16-8
• MDL Number: MFCD02663855
• PubChem SID: 162098893
• PubChem CID: 773093

CALCULATED PROPERTIES

• Acid pKa: 16.435162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.87161
• LogD (pH = 7.4): 2.926042
• Log P: 2.926786
• Molar Refractivity: 50.9446 cm^3
• Polarizability: 20.355755 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Partition Coefficient: 2.459
• Hydrophobicity(logP): 3.398

Product Information

• Purity: 95%; 95+%