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

• ChemBase ID: 113822
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: n1c(sc2c1c(ccc2)CC)N
• Canonical SMILES: CCc1cccc2c1nc(s2)N
• InChI: InChI=1S/C9H10N2S/c1-2-6-4-3-5-7-8(6)11-9(10)12-7/h3-5H,2H2,1H3,(H2,10,11)
• InChIKey: FRKFDZPYMJEDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-ethyl-1,3-benzothiazol-2-amine
• Synonyms: 4-Ethyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 139331-68-3
• MDL Number: MFCD04971837
• PubChem SID: 162098779
• PubChem CID: 2049885

CALCULATED PROPERTIES

• Acid pKa: 16.87725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8658705
• LogD (pH = 7.4): 2.9259586
• Log P: 2.926786
• Molar Refractivity: 50.9446 cm^3
• Polarizability: 20.356985 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.42

Product Information

• Purity: 95+%