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

• ChemBase ID: 248376
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: c1(nc2c(s1)cccc2)NCC
• Canonical SMILES: CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H10N2S/c1-2-10-9-11-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: SPJIVJKZYGYWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-ethyl-1,3-benzothiazol-2-amine
• Synonyms: N-ethyl-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 28291-69-2
• MDL Number: MFCD00613457
• PubChem SID: 164304286
• PubChem CID: 34201

CALCULATED PROPERTIES

• Acid pKa: 15.841057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6242654
• LogD (pH = 7.4): 2.6272695
• Log P: 2.627308
• Molar Refractivity: 51.5444 cm^3
• Polarizability: 20.440292 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%